1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate

C19H22N2O2 — CID 139048959

IUPAC1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate
SMILESCC(=O)C1=C[C@@]23C[C@@H](C1)CN2CCc1c3[nH]c2ccccc12.O
InChIInChI=1S/C19H20N2O.H2O/c1-12(22)14-8-13-9-19(10-14)18-16(6-7-21(19)11-13)15-4-2-3-5-17(15)20-18;/h2-5,10,13,20H,6-9,11H2,1H3;1H2/t13-,19-;/m1./s1
InChIKeyYYDLRAOKQFIMBP-NXDRBNLFSA-N
MW310.40 g/mol
LogP2.34
Rot. Bonds1

About 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate

1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate (PubChem CID 139048959) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate.

Molecular Properties

Compound Name1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate
PubChem CID139048959
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate
SMILESCC(=O)C1=C[C@@]23C[C@@H](C1)CN2CCc1c3[nH]c2ccccc12.O
InChIInChI=1S/C19H20N2O.H2O/c1-12(22)14-8-13-9-19(10-14)18-16(6-7-21(19)11-13)15-4-2-3-5-17(15)20-18;/h2-5,10,13,20H,6-9,11H2,1H3;1H2/t13-,19-;/m1./s1
InChIKeyYYDLRAOKQFIMBP-NXDRBNLFSA-N
XLogP2.34
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate with MolForge

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Related Compounds

1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 800127
2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
CID 12863267
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl 4-(2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-12b-yl)butanoate
CID 614514
methyl 17-(1,2-dihydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 162980820
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
(1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
CID 91319089
(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
CID 162788262
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]
CID 10468482
1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone
CID 10893706

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate?
The IUPAC name of 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate (CID 139048959) is 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate.
What is the SMILES notation for 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate?
The canonical SMILES for 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate is CC(=O)C1=C[C@@]23C[C@@H](C1)CN2CCc1c3[nH]c2ccccc12.O.
What is the InChIKey of 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate?
The InChIKey is YYDLRAOKQFIMBP-NXDRBNLFSA-N. The full InChI is InChI=1S/C19H20N2O.H2O/c1-12(22)14-8-13-9-19(10-14)18-16(6-7-21(19)11-13)15-4-2-3-5-17(15)20-18;/h2-5,10,13,20H,6-9,11H2,1H3;1H2/t13-,19-;/m1./s1.
What are the key properties of 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate?
1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate has a molecular weight of 310.40 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,15R)-3,13-diazapentacyclo[13.3.1.01,13.02,10.04,9]nonadeca-2(10),4,6,8,17-pentaen-17-yl]ethanone;hydrate is sourced from PubChem (CID 139048959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).