(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C29H27N7OS — CID 58456654

IUPAC(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccn3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1
InChIInChI=1S/C29H27N7OS/c1-18-7-5-8-21(31-18)20-14-12-19(13-15-20)17-35-28(38-24-11-3-4-16-30-24)25-26(33-35)36-23-10-6-9-22(23)32-29(36)34(2)27(25)37/h3-5,7-8,11-16,22-23H,6,9-10,17H2,1-2H3/t22-,23+/m1/s1
InChIKeyCDMNJHOEJYJMTG-PKTZIBPZSA-N
MW521.65 g/mol
LogP5.03
Rot. Bonds5

About (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 58456654) has the molecular formula C29H27N7OS and a molecular weight of 521.65 g/mol. Its IUPAC name is (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID58456654
Molecular FormulaC29H27N7OS
Molecular Weight521.65 g/mol
Exact Mass521.20
IUPAC Name(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccn3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1
InChIInChI=1S/C29H27N7OS/c1-18-7-5-8-21(31-18)20-14-12-19(13-15-20)17-35-28(38-24-11-3-4-16-30-24)25-26(33-35)36-23-10-6-9-22(23)32-29(36)34(2)27(25)37/h3-5,7-8,11-16,22-23H,6,9-10,17H2,1-2H3/t22-,23+/m1/s1
InChIKeyCDMNJHOEJYJMTG-PKTZIBPZSA-N
XLogP5.03
TPSA79.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 58456654) is (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is Cc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccn3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1.
What is the InChIKey of (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is CDMNJHOEJYJMTG-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H27N7OS/c1-18-7-5-8-21(31-18)20-14-12-19(13-15-20)17-35-28(38-24-11-3-4-16-30-24)25-26(33-35)36-23-10-6-9-22(23)32-29(36)34(2)27(25)37/h3-5,7-8,11-16,22-23H,6,9-10,17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 521.65 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 58456654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).