(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide

C30H39ClN4O4 — CID 110066942

IUPAC(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCC(c2ccccc2)N2CCCCC2)NC(=O)c2cc(Cl)ccc2OCCCCCN1
InChIInChI=1S/C30H39ClN4O4/c31-23-12-14-27-24(20-23)29(37)34-25(13-15-28(36)32-16-6-2-9-19-39-27)30(38)33-21-26(22-10-4-1-5-11-22)35-17-7-3-8-18-35/h1,4-5,10-12,14,20,25-26H,2-3,6-9,13,15-19,21H2,(H,32,36)(H,33,38)(H,34,37)/t25-,26?/m0/s1
InChIKeyKAICIEFJVUPHAV-PMCHYTPCSA-N
MW555.12 g/mol
LogP4.24
Rot. Bonds5

About (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide

(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide (PubChem CID 110066942) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide.

Molecular Properties

Compound Name(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
PubChem CID110066942
Molecular FormulaC30H39ClN4O4
Molecular Weight555.12 g/mol
Exact Mass554.27
IUPAC Name(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCC(c2ccccc2)N2CCCCC2)NC(=O)c2cc(Cl)ccc2OCCCCCN1
InChIInChI=1S/C30H39ClN4O4/c31-23-12-14-27-24(20-23)29(37)34-25(13-15-28(36)32-16-6-2-9-19-39-27)30(38)33-21-26(22-10-4-1-5-11-22)35-17-7-3-8-18-35/h1,4-5,10-12,14,20,25-26H,2-3,6-9,13,15-19,21H2,(H,32,36)(H,33,38)(H,34,37)/t25-,26?/m0/s1
InChIKeyKAICIEFJVUPHAV-PMCHYTPCSA-N
XLogP4.24
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide with MolForge

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Related Compounds

(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066940
(12S)-17-chloro-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066918
(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155998858
N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide
CID 125440898
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
N-(2-phenyl-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;dihydrochloride
CID 119831374
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077622
(8S,13S)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076155
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]oxolane-2-carboxamide
CID 112506807
(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831

Frequently Asked Questions

What is the IUPAC name of (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
The IUPAC name of (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide (CID 110066942) is (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide.
What is the SMILES notation for (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
The canonical SMILES for (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide is O=C1CC[C@@H](C(=O)NCC(c2ccccc2)N2CCCCC2)NC(=O)c2cc(Cl)ccc2OCCCCCN1.
What is the InChIKey of (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
The InChIKey is KAICIEFJVUPHAV-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c31-23-12-14-27-24(20-23)29(37)34-25(13-15-28(36)32-16-6-2-9-19-39-27)30(38)33-21-26(22-10-4-1-5-11-22)35-17-7-3-8-18-35/h1,4-5,10-12,14,20,25-26H,2-3,6-9,13,15-19,21H2,(H,32,36)(H,33,38)(H,34,37)/t25-,26?/m0/s1.
What are the key properties of (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide has a molecular weight of 555.12 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide is sourced from PubChem (CID 110066942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).