N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C116H136N12O10 — CID 158831892

IUPACN,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4.C38H46N4O3.C37H44N4O3/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46;1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-5-7-18-39(19-8-6-2)37(44)34-21-27(4)41(38-34)35-17-16-30(28-15-11-12-26(3)20-28)23-33(35)36(43)40-24-31-14-10-9-13-29(31)22-32(40)25-42/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3;10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;9-17,20-21,23,32,42H,5-8,18-19,22,24-25H2,1-4H3/t32-;33-;32-/m000/s1
InChIKeyIXDKVXXXQQBYBI-CTDCGCCNSA-N
MW1858.44 g/mol
LogP21.44
Rot. Bonds34

About N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158831892) has the molecular formula C116H136N12O10 and a molecular weight of 1858.44 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158831892
Molecular FormulaC116H136N12O10
Molecular Weight1858.44 g/mol
Exact Mass1857.05
IUPAC NameN,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4.C38H46N4O3.C37H44N4O3/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46;1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-5-7-18-39(19-8-6-2)37(44)34-21-27(4)41(38-34)35-17-16-30(28-15-11-12-26(3)20-28)23-33(35)36(43)40-24-31-14-10-9-13-29(31)22-32(40)25-42/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3;10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;9-17,20-21,23,32,42H,5-8,18-19,22,24-25H2,1-4H3/t32-;33-;32-/m000/s1
InChIKeyIXDKVXXXQQBYBI-CTDCGCCNSA-N
XLogP21.44
TPSA245.24 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.44
LogP ≤ 521.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 158831892) is N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is IXDKVXXXQQBYBI-CTDCGCCNSA-N. The full InChI is InChI=1S/C41H46N4O4.C38H46N4O3.C37H44N4O3/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46;1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-5-7-18-39(19-8-6-2)37(44)34-21-27(4)41(38-34)35-17-16-30(28-15-11-12-26(3)20-28)23-33(35)36(43)40-24-31-14-10-9-13-29(31)22-32(40)25-42/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3;10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;9-17,20-21,23,32,42H,5-8,18-19,22,24-25H2,1-4H3/t32-;33-;32-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1858.44 g/mol, XLogP of 21.44, 34 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158831892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).