(1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

C20H19N3O2 — CID 163188399

IUPAC(1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESC[C@H](O)c1cncc2c1C[C@@H]1c3[nH]c4ccccc4c3CCN1C2=O
InChIInChI=1S/C20H19N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,9-11,18,22,24H,6-8H2,1H3/t11-,18+/m0/s1
InChIKeyVYYUHEYCBMBYKP-BBATYDOGSA-N
MW333.39 g/mol
LogP2.91
Rot. Bonds1

About (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

(1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (PubChem CID 163188399) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name(1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID163188399
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESC[C@H](O)c1cncc2c1C[C@@H]1c3[nH]c4ccccc4c3CCN1C2=O
InChIInChI=1S/C20H19N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,9-11,18,22,24H,6-8H2,1H3/t11-,18+/m0/s1
InChIKeyVYYUHEYCBMBYKP-BBATYDOGSA-N
XLogP2.91
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one with MolForge

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Related Compounds

6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyridine-3-carboxylic acid
CID 141522688
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-4-yl)methanone
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AY 28925
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CID 13621579
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-5-yl)methanone
CID 54580228
[(4R,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-4-yl)methanone
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CID 205594
Benzamide, N-(1-(2-hydroxy-2-(1H-indol-3-yl)ethyl)-4-piperidinyl)-
CID 215402
[1-Benzoyl-2-[2-hydroxy-2-(3-pyridyl)ethyl]indol-3-yl]-phenyl-methanone
CID 374847
N-((2S,3R,12bS)-3-((S)-1-hydroxyethyl)-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-N,2-dimethylbenzamide
CID 46902356

Frequently Asked Questions

What is the IUPAC name of (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The IUPAC name of (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (CID 163188399) is (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.
What is the SMILES notation for (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The canonical SMILES for (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is C[C@H](O)c1cncc2c1C[C@@H]1c3[nH]c4ccccc4c3CCN1C2=O.
What is the InChIKey of (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The InChIKey is VYYUHEYCBMBYKP-BBATYDOGSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,9-11,18,22,24H,6-8H2,1H3/t11-,18+/m0/s1.
What are the key properties of (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
(1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one has a molecular weight of 333.39 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-19-[(1S)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is sourced from PubChem (CID 163188399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).