1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide

C46H39N9O7 — CID 123383160

IUPAC1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
SMILESC=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CN(C=CC(=O)Nc3ccncc3NC(=O)c3ccc4cc6n(c4c3)CCNC6=O)C5=O)cc21
InChIInChI=1S/C46H39N9O7/c1-2-41(57)54-18-19-62-39-9-8-31(24-36(39)54)49-42(58)30-7-5-28-21-38-45(61)52(26-46(12-3-13-46)55(38)35(28)23-30)16-11-40(56)50-32-10-14-47-25-33(32)51-43(59)29-6-4-27-20-37-44(60)48-15-17-53(37)34(27)22-29/h2,4-11,14,16,20-25H,1,3,12-13,15,17-19,26H2,(H,48,60)(H,49,58)(H,51,59)(H,47,50,56)
InChIKeyMVQUQJIMDLOJQM-UHFFFAOYSA-N
MW829.87 g/mol
LogP5.64
Rot. Bonds8

About 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide

1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide (PubChem CID 123383160) has the molecular formula C46H39N9O7 and a molecular weight of 829.87 g/mol. Its IUPAC name is 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

Compound Name1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
PubChem CID123383160
Molecular FormulaC46H39N9O7
Molecular Weight829.87 g/mol
Exact Mass829.30
IUPAC Name1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
SMILESC=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CN(C=CC(=O)Nc3ccncc3NC(=O)c3ccc4cc6n(c4c3)CCNC6=O)C5=O)cc21
InChIInChI=1S/C46H39N9O7/c1-2-41(57)54-18-19-62-39-9-8-31(24-36(39)54)49-42(58)30-7-5-28-21-38-45(61)52(26-46(12-3-13-46)55(38)35(28)23-30)16-11-40(56)50-32-10-14-47-25-33(32)51-43(59)29-6-4-27-20-37-44(60)48-15-17-53(37)34(27)22-29/h2,4-11,14,16,20-25H,1,3,12-13,15,17-19,26H2,(H,48,60)(H,49,58)(H,51,59)(H,47,50,56)
InChIKeyMVQUQJIMDLOJQM-UHFFFAOYSA-N
XLogP5.64
TPSA189.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.87
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide with MolForge

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Related Compounds

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2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
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CID 52914804
2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 44602132
1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 90462164
N-(4-acryloyl-3,3-dimethyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1'-oxo-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrazino[1,2-a]indole]-7'-carboxamide
CID 117611214
N-(2-(1'-oxo-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrazino[1,2-a]indol]-7'-yl)benzo[d]oxazol-5-yl)acrylamide
CID 117611249
N-(4-acryloyl-2,2-dimethyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1'-oxo-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrazino [1,2-a]indole]-7'-carboxamide
CID 117611363
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CID 117611379
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1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
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CID 23661232

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide?
The IUPAC name of 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide (CID 123383160) is 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide.
What is the SMILES notation for 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide?
The canonical SMILES for 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide is C=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CN(C=CC(=O)Nc3ccncc3NC(=O)c3ccc4cc6n(c4c3)CCNC6=O)C5=O)cc21.
What is the InChIKey of 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide?
The InChIKey is MVQUQJIMDLOJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N9O7/c1-2-41(57)54-18-19-62-39-9-8-31(24-36(39)54)49-42(58)30-7-5-28-21-38-45(61)52(26-46(12-3-13-46)55(38)35(28)23-30)16-11-40(56)50-32-10-14-47-25-33(32)51-43(59)29-6-4-27-20-37-44(60)48-15-17-53(37)34(27)22-29/h2,4-11,14,16,20-25H,1,3,12-13,15,17-19,26H2,(H,48,60)(H,49,58)(H,51,59)(H,47,50,56).
What are the key properties of 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide?
1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 829.87 g/mol, XLogP of 5.64, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 123383160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).