(1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one

C20H24N2O3 — CID 10640901

IUPAC(1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one
SMILESC/C=C1/C(=O)N(CC(OC)OC)[C@H]2C[C@@H]1Cc1[nH]c3ccccc3c12
InChIInChI=1S/C20H24N2O3/c1-4-13-12-9-16-19(14-7-5-6-8-15(14)21-16)17(10-12)22(20(13)23)11-18(24-2)25-3/h4-8,12,17-18,21H,9-11H2,1-3H3/b13-4+/t12-,17-/m0/s1
InChIKeyMLGUMABPPGQQJB-OBCSKYBOSA-N
MW340.42 g/mol
LogP3.18
Rot. Bonds4

About (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one

(1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one (PubChem CID 10640901) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one.

Molecular Properties

Compound Name(1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one
PubChem CID10640901
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one
SMILESC/C=C1/C(=O)N(CC(OC)OC)[C@H]2C[C@@H]1Cc1[nH]c3ccccc3c12
InChIInChI=1S/C20H24N2O3/c1-4-13-12-9-16-19(14-7-5-6-8-15(14)21-16)17(10-12)22(20(13)23)11-18(24-2)25-3/h4-8,12,17-18,21H,9-11H2,1-3H3/b13-4+/t12-,17-/m0/s1
InChIKeyMLGUMABPPGQQJB-OBCSKYBOSA-N
XLogP3.18
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one with MolForge

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Related Compounds

(1S,12R,13S)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 10739045
(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 10644016
2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione
CID 10250334
(1S,11Z,12R)-11-(methoxymethylidene)-15-methyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 14914547
2-methyl-1,2,3,9-tetrahydrocarbazol-4-one
CID 4165022
N-(2,2-dimethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 23249177
methyl N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate
CID 84581597
methyl (1R,11R,12R,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
CID 134837076
methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
CID 163193290
15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149417
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one?
The IUPAC name of (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one (CID 10640901) is (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one.
What is the SMILES notation for (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one?
The canonical SMILES for (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one is C/C=C1/C(=O)N(CC(OC)OC)[C@H]2C[C@@H]1Cc1[nH]c3ccccc3c12.
What is the InChIKey of (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one?
The InChIKey is MLGUMABPPGQQJB-OBCSKYBOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-13-12-9-16-19(14-7-5-6-8-15(14)21-16)17(10-12)22(20(13)23)11-18(24-2)25-3/h4-8,12,17-18,21H,9-11H2,1-3H3/b13-4+/t12-,17-/m0/s1.
What are the key properties of (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one?
(1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one has a molecular weight of 340.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one is sourced from PubChem (CID 10640901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).