(5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide

C31H34N2O2 — CID 88930795

IUPAC(5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide
SMILESC#CC(O)CC[C@@]1(Cc2ccccc2)c2ccc(C(=O)Nc3cccnc3C)cc2CCC[C@H]1C
InChIInChI=1S/C31H34N2O2/c1-4-27(34)17-18-31(21-24-11-6-5-7-12-24)22(2)10-8-13-25-20-26(15-16-28(25)31)30(35)33-29-14-9-19-32-23(29)3/h1,5-7,9,11-12,14-16,19-20,22,27,34H,8,10,13,17-18,21H2,2-3H3,(H,33,35)/t22-,27?,31+/m1/s1
InChIKeyCIBYNSQZLBDALE-XNQPHAHRSA-N
MW466.63 g/mol
LogP5.87
Rot. Bonds7

About (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide

(5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide (PubChem CID 88930795) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide.

Molecular Properties

Compound Name(5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide
PubChem CID88930795
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name(5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide
SMILESC#CC(O)CC[C@@]1(Cc2ccccc2)c2ccc(C(=O)Nc3cccnc3C)cc2CCC[C@H]1C
InChIInChI=1S/C31H34N2O2/c1-4-27(34)17-18-31(21-24-11-6-5-7-12-24)22(2)10-8-13-25-20-26(15-16-28(25)31)30(35)33-29-14-9-19-32-23(29)3/h1,5-7,9,11-12,14-16,19-20,22,27,34H,8,10,13,17-18,21H2,2-3H3,(H,33,35)/t22-,27?,31+/m1/s1
InChIKeyCIBYNSQZLBDALE-XNQPHAHRSA-N
XLogP5.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide?
The IUPAC name of (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide (CID 88930795) is (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide.
What is the SMILES notation for (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide?
The canonical SMILES for (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide is C#CC(O)CC[C@@]1(Cc2ccccc2)c2ccc(C(=O)Nc3cccnc3C)cc2CCC[C@H]1C.
What is the InChIKey of (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide?
The InChIKey is CIBYNSQZLBDALE-XNQPHAHRSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-4-27(34)17-18-31(21-24-11-6-5-7-12-24)22(2)10-8-13-25-20-26(15-16-28(25)31)30(35)33-29-14-9-19-32-23(29)3/h1,5-7,9,11-12,14-16,19-20,22,27,34H,8,10,13,17-18,21H2,2-3H3,(H,33,35)/t22-,27?,31+/m1/s1.
What are the key properties of (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide?
(5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-benzyl-5-(3-hydroxypent-4-ynyl)-6-methyl-N-(2-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxamide is sourced from PubChem (CID 88930795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).