6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one

C32H33N7O7 — CID 130303528

IUPAC6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)COc3ccc(N4C(=O)O[C@@H]5C[C@@H](NCCn6c(=O)ccc7cnc(OC)nc76)CC[C@@H]54)nc32)cc1
InChIInChI=1S/C32H33N7O7/c1-43-22-7-3-19(4-8-22)17-38-28(41)18-45-24-10-11-26(35-30(24)38)39-23-9-6-21(15-25(23)46-32(39)42)33-13-14-37-27(40)12-5-20-16-34-31(44-2)36-29(20)37/h3-5,7-8,10-12,16,21,23,25,33H,6,9,13-15,17-18H2,1-2H3/t21-,23-,25+/m0/s1
InChIKeyXFMWCZYCCDEOMW-UMXIMWEHSA-N
MW627.66 g/mol
LogP2.67
Rot. Bonds9

About 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one

6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 130303528) has the molecular formula C32H33N7O7 and a molecular weight of 627.66 g/mol. Its IUPAC name is 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID130303528
Molecular FormulaC32H33N7O7
Molecular Weight627.66 g/mol
Exact Mass627.24
IUPAC Name6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)COc3ccc(N4C(=O)O[C@@H]5C[C@@H](NCCn6c(=O)ccc7cnc(OC)nc76)CC[C@@H]54)nc32)cc1
InChIInChI=1S/C32H33N7O7/c1-43-22-7-3-19(4-8-22)17-38-28(41)18-45-24-10-11-26(35-30(24)38)39-23-9-6-21(15-25(23)46-32(39)42)33-13-14-37-27(40)12-5-20-16-34-31(44-2)36-29(20)37/h3-5,7-8,10-12,16,21,23,25,33H,6,9,13-15,17-18H2,1-2H3/t21-,23-,25+/m0/s1
InChIKeyXFMWCZYCCDEOMW-UMXIMWEHSA-N
XLogP2.67
TPSA150.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

6-[6-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 130303486
5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile
CID 130303561
[(3aR,6R,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]carbamic acid
CID 130303532
6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-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 130303607
2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one
CID 130303481
6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-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 130303378
6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-2-oxoquinoxalin-1-yl)ethylamino]-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 130303517
4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one
CID 118556717
CID 88879014
CID 88879014
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
[3-[2-(7-methoxy-2-oxo-1,6-naphthyridin-1-yl)ethylamino]cyclohexyl] N-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)carbamate
CID 130336605
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one (CID 130303528) is 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc(CN2C(=O)COc3ccc(N4C(=O)O[C@@H]5C[C@@H](NCCn6c(=O)ccc7cnc(OC)nc76)CC[C@@H]54)nc32)cc1.
What is the InChIKey of 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is XFMWCZYCCDEOMW-UMXIMWEHSA-N. The full InChI is InChI=1S/C32H33N7O7/c1-43-22-7-3-19(4-8-22)17-38-28(41)18-45-24-10-11-26(35-30(24)38)39-23-9-6-21(15-25(23)46-32(39)42)33-13-14-37-27(40)12-5-20-16-34-31(44-2)36-29(20)37/h3-5,7-8,10-12,16,21,23,25,33H,6,9,13-15,17-18H2,1-2H3/t21-,23-,25+/m0/s1.
What are the key properties of 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 627.66 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6S,7aR)-6-[2-(2-methoxy-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 130303528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).