N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C39H48FN5O5 — CID 131976686

IUPACN,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)Cc3ccc(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48FN5O5/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-15-14-30(41-37(47)21-27-13-16-36(50-4)33(40)20-27)23-32(35)38(48)44-24-29-12-10-9-11-28(29)22-31(44)25-46/h9-16,19-20,23,31,37,41,46-47H,5-8,17-18,21-22,24-25H2,1-4H3/t31-,37?/m0/s1
InChIKeyWLNCTBKXNFJOQX-RKBNTCOGSA-N
MW685.84 g/mol
LogP5.90
Rot. Bonds15

About N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 131976686) has the molecular formula C39H48FN5O5 and a molecular weight of 685.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID131976686
Molecular FormulaC39H48FN5O5
Molecular Weight685.84 g/mol
Exact Mass685.36
IUPAC NameN,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)Cc3ccc(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48FN5O5/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-15-14-30(41-37(47)21-27-13-16-36(50-4)33(40)20-27)23-32(35)38(48)44-24-29-12-10-9-11-28(29)22-31(44)25-46/h9-16,19-20,23,31,37,41,46-47H,5-8,17-18,21-22,24-25H2,1-4H3/t31-,37?/m0/s1
InChIKeyWLNCTBKXNFJOQX-RKBNTCOGSA-N
XLogP5.90
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 131976686) is N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)Cc3ccc(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is WLNCTBKXNFJOQX-RKBNTCOGSA-N. The full InChI is InChI=1S/C39H48FN5O5/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-15-14-30(41-37(47)21-27-13-16-36(50-4)33(40)20-27)23-32(35)38(48)44-24-29-12-10-9-11-28(29)22-31(44)25-46/h9-16,19-20,23,31,37,41,46-47H,5-8,17-18,21-22,24-25H2,1-4H3/t31-,37?/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 685.84 g/mol, XLogP of 5.90, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 131976686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).