10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one

C32H39N7O4 — CID 177005309

IUPAC10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one
SMILESC=CC(=O)N1CCN(c2cc3cnc4nc3n(c2=O)C2CCCN(CCOC(COC3CC3)CN4)C2)c2cccc(C)c21
InChIInChI=1S/C32H39N7O4/c1-3-28(40)38-13-12-37(26-8-4-6-21(2)29(26)38)27-16-22-17-33-32-34-18-25(20-43-24-9-10-24)42-15-14-36-11-5-7-23(19-36)39(31(27)41)30(22)35-32/h3-4,6,8,16-17,23-25H,1,5,7,9-15,18-20H2,2H3,(H,33,34,35)
InChIKeyGRQPRUNKWYVOQF-UHFFFAOYSA-N
MW585.71 g/mol
LogP3.40
Rot. Bonds5

About 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one

10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one (PubChem CID 177005309) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one.

Molecular Properties

Compound Name10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one
PubChem CID177005309
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Name10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one
SMILESC=CC(=O)N1CCN(c2cc3cnc4nc3n(c2=O)C2CCCN(CCOC(COC3CC3)CN4)C2)c2cccc(C)c21
InChIInChI=1S/C32H39N7O4/c1-3-28(40)38-13-12-37(26-8-4-6-21(2)29(26)38)27-16-22-17-33-32-34-18-25(20-43-24-9-10-24)42-15-14-36-11-5-7-23(19-36)39(31(27)41)30(22)35-32/h3-4,6,8,16-17,23-25H,1,5,7,9-15,18-20H2,2H3,(H,33,34,35)
InChIKeyGRQPRUNKWYVOQF-UHFFFAOYSA-N
XLogP3.40
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one with MolForge

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Related Compounds

8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol
CID 169232638
2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232369
2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232850
2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 177218496
benzyl 8-methyl-4-[2-methylsulfonyl-7-oxo-8-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 177218478
8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 177218527
8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232525
N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 177218490
2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232610
tert-butyl 4-[8-(3-hydroxy-3-methylcyclobutyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;ethane
CID 169232492
2-(cyclopropylamino)-6-(5-methyl-3,4-dihydro-2H-quinoxalin-1-yl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232783
2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232479

Frequently Asked Questions

What is the IUPAC name of 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one?
The IUPAC name of 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one (CID 177005309) is 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one.
What is the SMILES notation for 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one?
The canonical SMILES for 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one is C=CC(=O)N1CCN(c2cc3cnc4nc3n(c2=O)C2CCCN(CCOC(COC3CC3)CN4)C2)c2cccc(C)c21.
What is the InChIKey of 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one?
The InChIKey is GRQPRUNKWYVOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-3-28(40)38-13-12-37(26-8-4-6-21(2)29(26)38)27-16-22-17-33-32-34-18-25(20-43-24-9-10-24)42-15-14-36-11-5-7-23(19-36)39(31(27)41)30(22)35-32/h3-4,6,8,16-17,23-25H,1,5,7,9-15,18-20H2,2H3,(H,33,34,35).
What are the key properties of 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one?
10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one has a molecular weight of 585.71 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one is sourced from PubChem (CID 177005309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).