(7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

C30H46N4O5 — CID 138550001

IUPAC(7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESCC1(C)Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIInChI=1S/C30H46N4O5/c1-30(2)21-22-8-7-11-24(20-22)39-17-6-5-12-25(27(35)31-23-9-3-4-10-23)32-28(36)26(33-29(30)37)13-14-34-15-18-38-19-16-34/h7-8,11,20,23,25-26H,3-6,9-10,12-19,21H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26-/m0/s1
InChIKeyNAYQAUAODZVWHY-UIOOFZCWSA-N
MW542.72 g/mol
LogP2.57
Rot. Bonds5

About (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

(7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 138550001) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID138550001
Molecular FormulaC30H46N4O5
Molecular Weight542.72 g/mol
Exact Mass542.35
IUPAC Name(7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESCC1(C)Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIInChI=1S/C30H46N4O5/c1-30(2)21-22-8-7-11-24(20-22)39-17-6-5-12-25(27(35)31-23-9-3-4-10-23)32-28(36)26(33-29(30)37)13-14-34-15-18-38-19-16-34/h7-8,11,20,23,25-26H,3-6,9-10,12-19,21H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26-/m0/s1
InChIKeyNAYQAUAODZVWHY-UIOOFZCWSA-N
XLogP2.57
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The IUPAC name of (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 138550001) is (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.
What is the SMILES notation for (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The canonical SMILES for (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is CC1(C)Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O.
What is the InChIKey of (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is NAYQAUAODZVWHY-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-30(2)21-22-8-7-11-24(20-22)39-17-6-5-12-25(27(35)31-23-9-3-4-10-23)32-28(36)26(33-29(30)37)13-14-34-15-18-38-19-16-34/h7-8,11,20,23,25-26H,3-6,9-10,12-19,21H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26-/m0/s1.
What are the key properties of (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 138550001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).