(15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

C20H22N2O — CID 53305183

IUPAC(15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
SMILESC=C1C(=O)n2c3c(c4ccccc42)CCN2CCC[C@]1(CC)[C@H]32
InChIInChI=1S/C20H22N2O/c1-3-20-10-6-11-21-12-9-15-14-7-4-5-8-16(14)22(17(15)18(20)21)19(23)13(20)2/h4-5,7-8,18H,2-3,6,9-12H2,1H3/t18-,20-/m0/s1
InChIKeyBYKPJQXMXVPGMZ-ICSRJNTNSA-N
MW306.41 g/mol
LogP3.94
Rot. Bonds1

About (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

(15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one (PubChem CID 53305183) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one.

Molecular Properties

Compound Name(15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
PubChem CID53305183
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
SMILESC=C1C(=O)n2c3c(c4ccccc42)CCN2CCC[C@]1(CC)[C@H]32
InChIInChI=1S/C20H22N2O/c1-3-20-10-6-11-21-12-9-15-14-7-4-5-8-16(14)22(17(15)18(20)21)19(23)13(20)2/h4-5,7-8,18H,2-3,6,9-12H2,1H3/t18-,20-/m0/s1
InChIKeyBYKPJQXMXVPGMZ-ICSRJNTNSA-N
XLogP3.94
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one with MolForge

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Related Compounds

(NZ)-N-[(15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ylidene]hydroxylamine
CID 11001371
sodium (15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 24777908
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonitrile
CID 123964098
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559073
(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559074
[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone
CID 67786627
bis(ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate);hydrochloride
CID 135324899
(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid
CID 122485446
15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 14825826
15-ethyl-14-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 159268452
N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]-1-phenylmethanamine
CID 162669080
(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
CID 162659218

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The IUPAC name of (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one (CID 53305183) is (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one.
What is the SMILES notation for (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The canonical SMILES for (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one is C=C1C(=O)n2c3c(c4ccccc42)CCN2CCC[C@]1(CC)[C@H]32.
What is the InChIKey of (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The InChIKey is BYKPJQXMXVPGMZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22N2O/c1-3-20-10-6-11-21-12-9-15-14-7-4-5-8-16(14)22(17(15)18(20)21)19(23)13(20)2/h4-5,7-8,18H,2-3,6,9-12H2,1H3/t18-,20-/m0/s1.
What are the key properties of (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
(15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one has a molecular weight of 306.41 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one is sourced from PubChem (CID 53305183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).