2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid

C40H44N10O8 — CID 123557090

IUPAC2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)nc1)CC(Nc1ncnc3c1C(=O)N(c1ccc(C4CCC(CC(=O)O)CC4)nc1)CCO3)O2
InChIInChI=1S/C40H44N10O8/c41-35-33-38(47-20-44-35)58-30(19-50(39(33)55)27-10-12-29(43-18-27)25-7-3-23(4-8-25)16-32(53)54)48-36-34-37(46-21-45-36)57-14-13-49(40(34)56)26-9-11-28(42-17-26)24-5-1-22(2-6-24)15-31(51)52/h9-12,17-18,20-25,30H,1-8,13-16,19H2,(H,51,52)(H,53,54)(H2,41,44,47)(H,45,46,48)
InChIKeyJBBVQWLPMRPVCN-UHFFFAOYSA-N
MW792.85 g/mol
LogP4.65
Rot. Bonds10

About 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid

2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 123557090) has the molecular formula C40H44N10O8 and a molecular weight of 792.85 g/mol. Its IUPAC name is 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid
PubChem CID123557090
Molecular FormulaC40H44N10O8
Molecular Weight792.85 g/mol
Exact Mass792.33
IUPAC Name2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)nc1)CC(Nc1ncnc3c1C(=O)N(c1ccc(C4CCC(CC(=O)O)CC4)nc1)CCO3)O2
InChIInChI=1S/C40H44N10O8/c41-35-33-38(47-20-44-35)58-30(19-50(39(33)55)27-10-12-29(43-18-27)25-7-3-23(4-8-25)16-32(53)54)48-36-34-37(46-21-45-36)57-14-13-49(40(34)56)26-9-11-28(42-17-26)24-5-1-22(2-6-24)15-31(51)52/h9-12,17-18,20-25,30H,1-8,13-16,19H2,(H,51,52)(H,53,54)(H2,41,44,47)(H,45,46,48)
InChIKeyJBBVQWLPMRPVCN-UHFFFAOYSA-N
XLogP4.65
TPSA249.07 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
CID 86269939
2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
CID 86267281
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide
CID 173098283
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid
CID 59302526
2-[4-[4-(4-methoxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 71770540
2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546088
2-[4-[4-(4-amino-2-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 66546092
2-[4-[4-[4-amino-2-(2-cyclopentylethoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546279
2-[4-[4-[4-amino-2-(3-bicyclo[3.1.0]hexanylmethoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546282
2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid
CID 90433135
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid (CID 123557090) is 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid is Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)nc1)CC(Nc1ncnc3c1C(=O)N(c1ccc(C4CCC(CC(=O)O)CC4)nc1)CCO3)O2.
What is the InChIKey of 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid?
The InChIKey is JBBVQWLPMRPVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N10O8/c41-35-33-38(47-20-44-35)58-30(19-50(39(33)55)27-10-12-29(43-18-27)25-7-3-23(4-8-25)16-32(53)54)48-36-34-37(46-21-45-36)57-14-13-49(40(34)56)26-9-11-28(42-17-26)24-5-1-22(2-6-24)15-31(51)52/h9-12,17-18,20-25,30H,1-8,13-16,19H2,(H,51,52)(H,53,54)(H2,41,44,47)(H,45,46,48).
What are the key properties of 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid?
2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 792.85 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 123557090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).