(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

C24H23N3O4 — CID 134146986

IUPAC(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
SMILESN#CC1(NC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C\COc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C24H23N3O4/c25-16-24(11-12-24)27-23(29)20-15-17-7-9-18(10-8-17)30-13-3-4-14-31-21-6-2-1-5-19(21)22(28)26-20/h1-10,20H,11-15H2,(H,26,28)(H,27,29)/b4-3-/t20-/m0/s1
InChIKeyBXLRKKYYFVSXCF-XQQSMPNESA-N
MW417.47 g/mol
LogP2.53
Rot. Bonds2

About (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

(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 (PubChem CID 134146986) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134146986
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(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
SMILESN#CC1(NC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C\COc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C24H23N3O4/c25-16-24(11-12-24)27-23(29)20-15-17-7-9-18(10-8-17)30-13-3-4-14-31-21-6-2-1-5-19(21)22(28)26-20/h1-10,20H,11-15H2,(H,26,28)(H,27,29)/b4-3-/t20-/m0/s1
InChIKeyBXLRKKYYFVSXCF-XQQSMPNESA-N
XLogP2.53
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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-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)-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
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-(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
N-(1-cyanocyclohexyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60704683
(2S)-N-[(2S)-2-cyano-3,4-dihydro-1H-naphthalen-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 124617051
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506
2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
CID 25166011
8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,10,14,16-heptaene
CID 174046531

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1(NC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C\COc3ccccc3C(=O)N2)CC1.
What is the InChIKey of (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?
The InChIKey is BXLRKKYYFVSXCF-XQQSMPNESA-N. The full InChI is InChI=1S/C24H23N3O4/c25-16-24(11-12-24)27-23(29)20-15-17-7-9-18(10-8-17)30-13-3-4-14-31-21-6-2-1-5-19(21)22(28)26-20/h1-10,20H,11-15H2,(H,26,28)(H,27,29)/b4-3-/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.47 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134146986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).