(8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide

C34H42N4O2 — CID 143574806

IUPAC(8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide
SMILESO=NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCCN2CCCCC2)[C@H]1c1ccccc1-3
InChIInChI=1S/C34H42N4O2/c39-34(35-40)25-14-15-29-30(22-25)38-23-26-16-21-37(20-9-19-36-17-7-2-8-18-36)32(26)27-12-5-6-13-28(27)33(38)31(29)24-10-3-1-4-11-24/h5-6,12-15,22,24,26,32H,1-4,7-11,16-21,23H2/t26-,32+/m0/s1
InChIKeyAMMLJGKKUHAIBJ-XYFQYJLHSA-N
MW538.74 g/mol
LogP7.52
Rot. Bonds6

About (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide

(8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide (PubChem CID 143574806) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide.

Molecular Properties

Compound Name(8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide
PubChem CID143574806
Molecular FormulaC34H42N4O2
Molecular Weight538.74 g/mol
Exact Mass538.33
IUPAC Name(8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide
SMILESO=NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCCN2CCCCC2)[C@H]1c1ccccc1-3
InChIInChI=1S/C34H42N4O2/c39-34(35-40)25-14-15-29-30(22-25)38-23-26-16-21-37(20-9-19-36-17-7-2-8-18-36)32(26)27-12-5-6-13-28(27)33(38)31(29)24-10-3-1-4-11-24/h5-6,12-15,22,24,26,32H,1-4,7-11,16-21,23H2/t26-,32+/m0/s1
InChIKeyAMMLJGKKUHAIBJ-XYFQYJLHSA-N
XLogP7.52
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide with MolForge

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Related Compounds

(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 59142815
21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
CID 59142833
19-cyclohexyl-8-(2-pyrrolidin-1-ylethylamino)-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 135016315
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 24896632
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
(8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 44571501
(8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
CID 59142812
methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate
CID 68706142
methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68507210
19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 67344575
(8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 68706915
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 44571719

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide?
The IUPAC name of (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide (CID 143574806) is (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide.
What is the SMILES notation for (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide?
The canonical SMILES for (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide is O=NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCCN2CCCCC2)[C@H]1c1ccccc1-3.
What is the InChIKey of (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide?
The InChIKey is AMMLJGKKUHAIBJ-XYFQYJLHSA-N. The full InChI is InChI=1S/C34H42N4O2/c39-34(35-40)25-14-15-29-30(22-25)38-23-26-16-21-37(20-9-19-36-17-7-2-8-18-36)32(26)27-12-5-6-13-28(27)33(38)31(29)24-10-3-1-4-11-24/h5-6,12-15,22,24,26,32H,1-4,7-11,16-21,23H2/t26-,32+/m0/s1.
What are the key properties of (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide?
(8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide has a molecular weight of 538.74 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,12S)-21-cyclohexyl-N-oxo-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxamide is sourced from PubChem (CID 143574806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).