(3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide

C27H29ClN4O4 — CID 71656943

IUPAC(3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(C4CNC4)cc3C(=O)N2)CC1
InChIInChI=1S/C27H29ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h3-6,11,13,19,22,30H,1-2,7-10,12,14-15H2,(H,31,33)(H,32,34)/t22-/m0/s1
InChIKeyAHMOZPALEOADJV-QFIPXVFZSA-N
MW509.01 g/mol
LogP3.09
Rot. Bonds3

About (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide

(3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide (PubChem CID 71656943) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
PubChem CID71656943
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name(3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(C4CNC4)cc3C(=O)N2)CC1
InChIInChI=1S/C27H29ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h3-6,11,13,19,22,30H,1-2,7-10,12,14-15H2,(H,31,33)(H,32,34)/t22-/m0/s1
InChIKeyAHMOZPALEOADJV-QFIPXVFZSA-N
XLogP3.09
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide with MolForge

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Related Compounds

19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 78140628
(3S)-8-chloro-N-(1-cyanocyclopropyl)-19-iodo-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 71656755
(3S)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6,8,10,14,18,21-heptaene-3-carboxamide
CID 123747441
[(3S)-19-chloro-8-fluoro-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaen-3-yl] N-(1-cyanocyclopropyl)carbamate
CID 118936436
(3S)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6,8,10,14,18,21-heptaene-3-carboxamide
CID 123447909
18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide
CID 78140360
(3S,14Z)-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
CID 134146986
(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
N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403043
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
(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
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
The IUPAC name of (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide (CID 71656943) is (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide.
What is the SMILES notation for (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
The canonical SMILES for (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide is N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(C4CNC4)cc3C(=O)N2)CC1.
What is the InChIKey of (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
The InChIKey is AHMOZPALEOADJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h3-6,11,13,19,22,30H,1-2,7-10,12,14-15H2,(H,31,33)(H,32,34)/t22-/m0/s1.
What are the key properties of (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
(3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide is sourced from PubChem (CID 71656943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).