4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide

C31H31N5O2 — CID 134439584

IUPAC4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)NC5CCOCC5)cc4)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C31H31N5O2/c1-19-3-2-4-26(33-19)28-29(36-25-10-9-23(17-25)30(36)35-28)22-11-14-32-27(18-22)20-5-7-21(8-6-20)31(37)34-24-12-15-38-16-13-24/h2-8,11,14,18,23-25H,9-10,12-13,15-17H2,1H3,(H,34,37)/t23-,25+/m1/s1
InChIKeyQRINOTMCPQYUCC-NOZRDPDXSA-N
MW505.62 g/mol
LogP5.71
Rot. Bonds5

About 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide

4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide (PubChem CID 134439584) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide
PubChem CID134439584
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)NC5CCOCC5)cc4)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C31H31N5O2/c1-19-3-2-4-26(33-19)28-29(36-25-10-9-23(17-25)30(36)35-28)22-11-14-32-27(18-22)20-5-7-21(8-6-20)31(37)34-24-12-15-38-16-13-24/h2-8,11,14,18,23-25H,9-10,12-13,15-17H2,1H3,(H,34,37)/t23-,25+/m1/s1
InChIKeyQRINOTMCPQYUCC-NOZRDPDXSA-N
XLogP5.71
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide (CID 134439584) is 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide is Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)NC5CCOCC5)cc4)c2)[C@H]2CC[C@@H]3C2)n1.
What is the InChIKey of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide?
The InChIKey is QRINOTMCPQYUCC-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-19-3-2-4-26(33-19)28-29(36-25-10-9-23(17-25)30(36)35-28)22-11-14-32-27(18-22)20-5-7-21(8-6-20)31(37)34-24-12-15-38-16-13-24/h2-8,11,14,18,23-25H,9-10,12-13,15-17H2,1H3,(H,34,37)/t23-,25+/m1/s1.
What are the key properties of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide?
4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide has a molecular weight of 505.62 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 134439584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).