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

C28H29N7O5 — CID 130303453

IUPAC1-[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
SMILESN#Cc1ccc2ccc(=O)n(CCN(CCN)[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C28H29N7O5/c29-9-10-33(11-12-34-21-13-17(15-30)1-2-18(21)3-8-26(34)37)19-4-5-20-23(14-19)40-28(38)35(20)24-7-6-22-27(31-24)32-25(36)16-39-22/h1-3,6-8,13,19-20,23H,4-5,9-12,14,16,29H2,(H,31,32,36)/t19-,20-,23+/m0/s1
InChIKeyLLSCAJUYYNZYNO-SXWKCWPCSA-N
MW543.58 g/mol
LogP1.81
Rot. Bonds7

About 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

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 (PubChem CID 130303453) has the molecular formula C28H29N7O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID130303453
Molecular FormulaC28H29N7O5
Molecular Weight543.58 g/mol
Exact Mass543.22
IUPAC Name1-[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
SMILESN#Cc1ccc2ccc(=O)n(CCN(CCN)[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C28H29N7O5/c29-9-10-33(11-12-34-21-13-17(15-30)1-2-18(21)3-8-26(34)37)19-4-5-20-23(14-19)40-28(38)35(20)24-7-6-22-27(31-24)32-25(36)16-39-22/h1-3,6-8,13,19-20,23H,4-5,9-12,14,16,29H2,(H,31,32,36)/t19-,20-,23+/m0/s1
InChIKeyLLSCAJUYYNZYNO-SXWKCWPCSA-N
XLogP1.81
TPSA155.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2ccc(=O)n(CCN(CCN)[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1.
What is the InChIKey of 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?
The InChIKey is LLSCAJUYYNZYNO-SXWKCWPCSA-N. The full InChI is InChI=1S/C28H29N7O5/c29-9-10-33(11-12-34-21-13-17(15-30)1-2-18(21)3-8-26(34)37)19-4-5-20-23(14-19)40-28(38)35(20)24-7-6-22-27(31-24)32-25(36)16-39-22/h1-3,6-8,13,19-20,23H,4-5,9-12,14,16,29H2,(H,31,32,36)/t19-,20-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 543.58 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130303453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).