(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

C29H34N4O — CID 11532592

IUPAC(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5n6ccnc6C=C[C@]5(C)[C@H]4CC[C@]23C)c1C#N
InChIInChI=1S/C29H34N4O/c1-18-5-4-6-24(20(18)17-30)32-27(34)23-9-8-21-19-7-10-25-29(3,22(19)11-13-28(21,23)2)14-12-26-31-15-16-33(25)26/h4-6,12,14-16,19,21-23,25H,7-11,13H2,1-3H3,(H,32,34)/t19-,21-,22-,23+,25?,28-,29+/m0/s1
InChIKeyBAFKPPCXTLRIBF-SLAKFKRVSA-N
MW454.62 g/mol
LogP6.13
Rot. Bonds2

About (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (PubChem CID 11532592) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound Name(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
PubChem CID11532592
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5n6ccnc6C=C[C@]5(C)[C@H]4CC[C@]23C)c1C#N
InChIInChI=1S/C29H34N4O/c1-18-5-4-6-24(20(18)17-30)32-27(34)23-9-8-21-19-7-10-25-29(3,22(19)11-13-28(21,23)2)14-12-26-31-15-16-33(25)26/h4-6,12,14-16,19,21-23,25H,7-11,13H2,1-3H3,(H,32,34)/t19-,21-,22-,23+,25?,28-,29+/m0/s1
InChIKeyBAFKPPCXTLRIBF-SLAKFKRVSA-N
XLogP6.13
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The IUPAC name of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (CID 11532592) is (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is Cc1cccc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5n6ccnc6C=C[C@]5(C)[C@H]4CC[C@]23C)c1C#N.
What is the InChIKey of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The InChIKey is BAFKPPCXTLRIBF-SLAKFKRVSA-N. The full InChI is InChI=1S/C29H34N4O/c1-18-5-4-6-24(20(18)17-30)32-27(34)23-9-8-21-19-7-10-25-29(3,22(19)11-13-28(21,23)2)14-12-26-31-15-16-33(25)26/h4-6,12,14-16,19,21-23,25H,7-11,13H2,1-3H3,(H,32,34)/t19-,21-,22-,23+,25?,28-,29+/m0/s1.
What are the key properties of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 11532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).