N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C43H49N5O5 — CID 71612344

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@H](OC)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H49N5O5/c1-5-7-21-46(22-8-6-2)43(52)38-23-29(3)48(45-38)39-20-19-35(44-41(50)40(53-4)33-18-17-30-13-9-10-14-31(30)24-33)26-37(39)42(51)47-27-34-16-12-11-15-32(34)25-36(47)28-49/h9-20,23-24,26,36,40,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t36-,40+/m0/s1
InChIKeyAGJWFVZJFXVORR-LOGWAFOFSA-N
MW715.90 g/mol
LogP7.26
Rot. Bonds14

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612344) has the molecular formula C43H49N5O5 and a molecular weight of 715.90 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71612344
Molecular FormulaC43H49N5O5
Molecular Weight715.90 g/mol
Exact Mass715.37
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@H](OC)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H49N5O5/c1-5-7-21-46(22-8-6-2)43(52)38-23-29(3)48(45-38)39-20-19-35(44-41(50)40(53-4)33-18-17-30-13-9-10-14-31(30)24-33)26-37(39)42(51)47-27-34-16-12-11-15-32(34)25-36(47)28-49/h9-20,23-24,26,36,40,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t36-,40+/m0/s1
InChIKeyAGJWFVZJFXVORR-LOGWAFOFSA-N
XLogP7.26
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612344) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@H](OC)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is AGJWFVZJFXVORR-LOGWAFOFSA-N. The full InChI is InChI=1S/C43H49N5O5/c1-5-7-21-46(22-8-6-2)43(52)38-23-29(3)48(45-38)39-20-19-35(44-41(50)40(53-4)33-18-17-30-13-9-10-14-31(30)24-33)26-37(39)42(51)47-27-34-16-12-11-15-32(34)25-36(47)28-49/h9-20,23-24,26,36,40,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t36-,40+/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 715.90 g/mol, XLogP of 7.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2R)-2-methoxy-2-naphthalen-2-ylacetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).