1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

C21H24N4O3 — CID 118597392

IUPAC1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2cc3n(c2c1)CCNC3=O
InChIInChI=1S/C21H24N4O3/c1-2-19(26)23-15-5-3-4-6-16(15)24-20(27)14-8-7-13-11-18-21(28)22-9-10-25(18)17(13)12-14/h2,7-8,11-12,15-16H,1,3-6,9-10H2,(H,22,28)(H,23,26)(H,24,27)/t15-,16+/m1/s1
InChIKeyJWWBYMBMTLRQNM-CVEARBPZSA-N
MW380.45 g/mol
LogP1.73
Rot. Bonds4

About 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (PubChem CID 118597392) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
PubChem CID118597392
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2cc3n(c2c1)CCNC3=O
InChIInChI=1S/C21H24N4O3/c1-2-19(26)23-15-5-3-4-6-16(15)24-20(27)14-8-7-13-11-18-21(28)22-9-10-25(18)17(13)12-14/h2,7-8,11-12,15-16H,1,3-6,9-10H2,(H,22,28)(H,23,26)(H,24,27)/t15-,16+/m1/s1
InChIKeyJWWBYMBMTLRQNM-CVEARBPZSA-N
XLogP1.73
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-oxo-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)ethyl]cyclopentyl]prop-2-enamide
CID 158060020
1-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 118597413
N-[(3R,4R)-4-methyl-1-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)piperidin-3-yl]prop-2-enamide
CID 90462047
9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide
CID 118603760
7-acetyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 144714898
1-oxo-N-[(3R,4S)-4-(prop-2-enoylamino)oxolan-3-yl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
CID 118597384
N-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(prop-2-enoylamino)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 144714893
1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57394084
7-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 123146872
7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 158597603
1-oxo-N-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57402840
1-oxo-N-quinolin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57397732

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The IUPAC name of 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (CID 118597392) is 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.
What is the SMILES notation for 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The canonical SMILES for 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is C=CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2cc3n(c2c1)CCNC3=O.
What is the InChIKey of 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The InChIKey is JWWBYMBMTLRQNM-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-19(26)23-15-5-3-4-6-16(15)24-20(27)14-8-7-13-11-18-21(28)22-9-10-25(18)17(13)12-14/h2,7-8,11-12,15-16H,1,3-6,9-10H2,(H,22,28)(H,23,26)(H,24,27)/t15-,16+/m1/s1.
What are the key properties of 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is sourced from PubChem (CID 118597392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).