(3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C29H34N2O — CID 15546996

IUPAC(3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H34N2O/c32-29(28-21-25-17-7-8-18-26(25)22-30-28)31-27(19-9-15-23-11-3-1-4-12-23)20-10-16-24-13-5-2-6-14-24/h1-8,11-14,17-18,27-28,30H,9-10,15-16,19-22H2,(H,31,32)/t28-/m0/s1
InChIKeySVYKYHUWKKAVEG-NDEPHWFRSA-N
MW426.60 g/mol
LogP5.23
Rot. Bonds10

About (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 15546996) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID15546996
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name(3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H34N2O/c32-29(28-21-25-17-7-8-18-26(25)22-30-28)31-27(19-9-15-23-11-3-1-4-12-23)20-10-16-24-13-5-2-6-14-24/h1-8,11-14,17-18,27-28,30H,9-10,15-16,19-22H2,(H,31,32)/t28-/m0/s1
InChIKeySVYKYHUWKKAVEG-NDEPHWFRSA-N
XLogP5.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 53390036
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 15546996) is (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is SVYKYHUWKKAVEG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34N2O/c32-29(28-21-25-17-7-8-18-26(25)22-30-28)31-27(19-9-15-23-11-3-1-4-12-23)20-10-16-24-13-5-2-6-14-24/h1-8,11-14,17-18,27-28,30H,9-10,15-16,19-22H2,(H,31,32)/t28-/m0/s1.
What are the key properties of (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 426.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 15546996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).