9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide

C25H29N3O3 — CID 118603760

IUPAC9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide
SMILESC=CC(=O)NC1CCCCC1NC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CCC3=O
InChIInChI=1S/C25H29N3O3/c1-2-23(30)26-18-6-3-4-7-19(18)27-24(31)17-9-8-16-14-21-22(29)10-13-25(11-5-12-25)28(21)20(16)15-17/h2,8-9,14-15,18-19H,1,3-7,10-13H2,(H,26,30)(H,27,31)
InChIKeyBIYSWDALOMILHH-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.84
Rot. Bonds4

About 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide

9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide (PubChem CID 118603760) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide.

Molecular Properties

Compound Name9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide
PubChem CID118603760
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide
SMILESC=CC(=O)NC1CCCCC1NC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CCC3=O
InChIInChI=1S/C25H29N3O3/c1-2-23(30)26-18-6-3-4-7-19(18)27-24(31)17-9-8-16-14-21-22(29)10-13-25(11-5-12-25)28(21)20(16)15-17/h2,8-9,14-15,18-19H,1,3-7,10-13H2,(H,26,30)(H,27,31)
InChIKeyBIYSWDALOMILHH-UHFFFAOYSA-N
XLogP3.84
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 118597392
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
7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
CID 148799982
7-[2-(2-aminocyclopentyl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
CID 157187864
N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]-2-piperidin-1-yl-1,3-thiazol-5-yl]prop-2-enamide
CID 147824626
N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide
CID 10091534
7-[2-(2-aminophenyl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
CID 159306647
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
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
7-[2-(3,3-dimethyl-4-prop-2-enoyl-2H-1,4-benzoxazin-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
CID 160712668

Frequently Asked Questions

What is the IUPAC name of 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide?
The IUPAC name of 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide (CID 118603760) is 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide.
What is the SMILES notation for 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide?
The canonical SMILES for 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide is C=CC(=O)NC1CCCCC1NC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CCC3=O.
What is the InChIKey of 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide?
The InChIKey is BIYSWDALOMILHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-23(30)26-18-6-3-4-7-19(18)27-24(31)17-9-8-16-14-21-22(29)10-13-25(11-5-12-25)28(21)20(16)15-17/h2,8-9,14-15,18-19H,1,3-7,10-13H2,(H,26,30)(H,27,31).
What are the key properties of 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide?
9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide is sourced from PubChem (CID 118603760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).