1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile

C26H24N6O5 — CID 130320145

IUPAC1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCCN3C[C@H]4CN(c5ccc6c(n5)NC(=O)CO6)C(=O)O[C@@H]4C3)c2c1
InChIInChI=1S/C26H24N6O5/c27-11-16-2-3-17-4-7-24(34)31(19(17)10-16)9-1-8-30-12-18-13-32(26(35)37-21(18)14-30)22-6-5-20-25(28-22)29-23(33)15-36-20/h2-7,10,18,21H,1,8-9,12-15H2,(H,28,29,33)/t18-,21+/m0/s1
InChIKeyKYLNPRCSVCEMQU-GHTZIAJQSA-N
MW500.52 g/mol
LogP1.95
Rot. Bonds5

About 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile

1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 130320145) has the molecular formula C26H24N6O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile
PubChem CID130320145
Molecular FormulaC26H24N6O5
Molecular Weight500.52 g/mol
Exact Mass500.18
IUPAC Name1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCCN3C[C@H]4CN(c5ccc6c(n5)NC(=O)CO6)C(=O)O[C@@H]4C3)c2c1
InChIInChI=1S/C26H24N6O5/c27-11-16-2-3-17-4-7-24(34)31(19(17)10-16)9-1-8-30-12-18-13-32(26(35)37-21(18)14-30)22-6-5-20-25(28-22)29-23(33)15-36-20/h2-7,10,18,21H,1,8-9,12-15H2,(H,28,29,33)/t18-,21+/m0/s1
InChIKeyKYLNPRCSVCEMQU-GHTZIAJQSA-N
XLogP1.95
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile
CID 137470105
6-[(4aR,7aR)-2-oxo-6-[2-(2-oxo-7-pyridin-3-yloxy-1,8-naphthyridin-1-yl)ethyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 130320158
1-[2-[[(3aS,6S,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]-(2-aminoethyl)amino]ethyl]-2-oxoquinoline-7-carbonitrile
CID 130303453
6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile
CID 137200762
6-[(4aR,7aS)-2-oxo-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-e][1,3]oxazin-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 130302492
1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride
CID 25008764
4-[2-[[(3aR,6R,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-3-oxoquinoxaline-6-carbonitrile
CID 130303416
3-[2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]propanal
CID 87367134
6-[(3aR,7aS)-5-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-1-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 137459984
3-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]propyl methanesulfonate
CID 90216333
2-[3-[2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 156862569
6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 130303467

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile?
The IUPAC name of 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile (CID 130320145) is 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile.
What is the SMILES notation for 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile?
The canonical SMILES for 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile is N#Cc1ccc2ccc(=O)n(CCCN3C[C@H]4CN(c5ccc6c(n5)NC(=O)CO6)C(=O)O[C@@H]4C3)c2c1.
What is the InChIKey of 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile?
The InChIKey is KYLNPRCSVCEMQU-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H24N6O5/c27-11-16-2-3-17-4-7-24(34)31(19(17)10-16)9-1-8-30-12-18-13-32(26(35)37-21(18)14-30)22-6-5-20-25(28-22)29-23(33)15-36-20/h2-7,10,18,21H,1,8-9,12-15H2,(H,28,29,33)/t18-,21+/m0/s1.
What are the key properties of 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile?
1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 500.52 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aS,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]propyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 130320145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).