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

C22H24N4O4 — CID 118597384

IUPAC1-oxo-N-[(3R,4S)-4-(prop-2-enoylamino)oxolan-3-yl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
SMILESC=CC(=O)N[C@@H]1COC[C@@H]1NC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O
InChIInChI=1S/C22H24N4O4/c1-2-19(27)24-15-10-30-11-16(15)25-20(28)14-5-4-13-8-18-21(29)23-12-22(6-3-7-22)26(18)17(13)9-14/h2,4-5,8-9,15-16H,1,3,6-7,10-12H2,(H,23,29)(H,24,27)(H,25,28)/t15-,16+/m1/s1
InChIKeyMSNTVQMFTZWEPW-CVEARBPZSA-N
MW408.46 g/mol
LogP1.06
Rot. Bonds4

About 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

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 (PubChem CID 118597384) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-oxo-N-[(3R,4S)-4-(prop-2-enoylamino)oxolan-3-yl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
PubChem CID118597384
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-oxo-N-[(3R,4S)-4-(prop-2-enoylamino)oxolan-3-yl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
SMILESC=CC(=O)N[C@@H]1COC[C@@H]1NC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O
InChIInChI=1S/C22H24N4O4/c1-2-19(27)24-15-10-30-11-16(15)25-20(28)14-5-4-13-8-18-21(29)23-12-22(6-3-7-22)26(18)17(13)9-14/h2,4-5,8-9,15-16H,1,3,6-7,10-12H2,(H,23,29)(H,24,27)(H,25,28)/t15-,16+/m1/s1
InChIKeyMSNTVQMFTZWEPW-CVEARBPZSA-N
XLogP1.06
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-oxo-2-(1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-yl)ethyl]oxolan-3-yl]prop-2-enamide
CID 158455782
9-oxo-N-[2-(prop-2-enoylamino)cyclohexyl]spiro[7,8-dihydropyrido[1,2-a]indole-6,1'-cyclobutane]-3-carboxamide
CID 118603760
1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 118597392
7-[2-(2-aminocyclopentyl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
CID 157187864
7-[2-(2-aminophenyl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
CID 159306647
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
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
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
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
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
N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 144715039
N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide
CID 141417259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@@H]1COC[C@@H]1NC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O.
What is the InChIKey of 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?
The InChIKey is MSNTVQMFTZWEPW-CVEARBPZSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-2-19(27)24-15-10-30-11-16(15)25-20(28)14-5-4-13-8-18-21(29)23-12-22(6-3-7-22)26(18)17(13)9-14/h2,4-5,8-9,15-16H,1,3,6-7,10-12H2,(H,23,29)(H,24,27)(H,25,28)/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.46 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118597384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).