(1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate

C30H26N6O4 — CID 91609190

IUPAC(1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate
SMILESNC(=O)N1C(c2ccncc2)=CC(=O)N2CCCCC(OC(=O)c3c(-c4ccccc4)nnc4ccccc34)C21
InChIInChI=1S/C30H26N6O4/c31-30(39)36-23(19-13-15-32-16-14-19)18-25(37)35-17-7-6-12-24(28(35)36)40-29(38)26-21-10-4-5-11-22(21)33-34-27(26)20-8-2-1-3-9-20/h1-5,8-11,13-16,18,24,28H,6-7,12,17H2,(H2,31,39)
InChIKeyWNFBFJPYEZLGSN-UHFFFAOYSA-N
MW534.58 g/mol
LogP3.99
Rot. Bonds4

About (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate

(1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate (PubChem CID 91609190) has the molecular formula C30H26N6O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate
PubChem CID91609190
Molecular FormulaC30H26N6O4
Molecular Weight534.58 g/mol
Exact Mass534.20
IUPAC Name(1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate
SMILESNC(=O)N1C(c2ccncc2)=CC(=O)N2CCCCC(OC(=O)c3c(-c4ccccc4)nnc4ccccc34)C21
InChIInChI=1S/C30H26N6O4/c31-30(39)36-23(19-13-15-32-16-14-19)18-25(37)35-17-7-6-12-24(28(35)36)40-29(38)26-21-10-4-5-11-22(21)33-34-27(26)20-8-2-1-3-9-20/h1-5,8-11,13-16,18,24,28H,6-7,12,17H2,(H2,31,39)
InChIKeyWNFBFJPYEZLGSN-UHFFFAOYSA-N
XLogP3.99
TPSA131.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate?
The IUPAC name of (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate (CID 91609190) is (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate.
What is the SMILES notation for (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate?
The canonical SMILES for (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate is NC(=O)N1C(c2ccncc2)=CC(=O)N2CCCCC(OC(=O)c3c(-c4ccccc4)nnc4ccccc34)C21.
What is the InChIKey of (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate?
The InChIKey is WNFBFJPYEZLGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4/c31-30(39)36-23(19-13-15-32-16-14-19)18-25(37)35-17-7-6-12-24(28(35)36)40-29(38)26-21-10-4-5-11-22(21)33-34-27(26)20-8-2-1-3-9-20/h1-5,8-11,13-16,18,24,28H,6-7,12,17H2,(H2,31,39).
What are the key properties of (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate?
(1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-4-oxo-2-pyridin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 3-phenylcinnoline-4-carboxylate is sourced from PubChem (CID 91609190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).