3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate

C59H74N8O13S2 — CID 158813293

IUPAC3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESC.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3cc(S(=O)(=O)C4CCCC4)ccc3c2=O)nc1.O=C(O)C(CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIInChI=1S/C29H34N4O6S.C22H28N2O5S.C7H8N2O2.CH4/c1-39-29(36)20-11-14-26(30-17-20)32-27(34)25(15-19-7-3-2-4-8-19)33-18-31-24-16-22(12-13-23(24)28(33)35)40(37,38)21-9-5-6-10-21;25-21-18-11-10-17(30(28,29)16-8-4-5-9-16)13-19(18)23-14-24(21)20(22(26)27)12-15-6-2-1-3-7-15;1-11-7(10)5-2-3-6(8)9-4-5;/h11-14,16-19,21,25H,2-10,15H2,1H3,(H,30,32,34);10-11,13-16,20H,1-9,12H2,(H,26,27);2-4H,1H3,(H2,8,9);1H4
InChIKeyIUYKDYPAJGEDPF-UHFFFAOYSA-N
MW1167.42 g/mol
LogP9.24
Rot. Bonds15

About 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate

3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 158813293) has the molecular formula C59H74N8O13S2 and a molecular weight of 1167.42 g/mol. Its IUPAC name is 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID158813293
Molecular FormulaC59H74N8O13S2
Molecular Weight1167.42 g/mol
Exact Mass1166.48
IUPAC Name3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESC.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3cc(S(=O)(=O)C4CCCC4)ccc3c2=O)nc1.O=C(O)C(CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIInChI=1S/C29H34N4O6S.C22H28N2O5S.C7H8N2O2.CH4/c1-39-29(36)20-11-14-26(30-17-20)32-27(34)25(15-19-7-3-2-4-8-19)33-18-31-24-16-22(12-13-23(24)28(33)35)40(37,38)21-9-5-6-10-21;25-21-18-11-10-17(30(28,29)16-8-4-5-9-16)13-19(18)23-14-24(21)20(22(26)27)12-15-6-2-1-3-7-15;1-11-7(10)5-2-3-6(8)9-4-5;/h11-14,16-19,21,25H,2-10,15H2,1H3,(H,30,32,34);10-11,13-16,20H,1-9,12H2,(H,26,27);2-4H,1H3,(H2,8,9);1H4
InChIKeyIUYKDYPAJGEDPF-UHFFFAOYSA-N
XLogP9.24
TPSA308.86 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.42
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 158813293) is 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate is C.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3cc(S(=O)(=O)C4CCCC4)ccc3c2=O)nc1.O=C(O)C(CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O.
What is the InChIKey of 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is IUYKDYPAJGEDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S.C22H28N2O5S.C7H8N2O2.CH4/c1-39-29(36)20-11-14-26(30-17-20)32-27(34)25(15-19-7-3-2-4-8-19)33-18-31-24-16-22(12-13-23(24)28(33)35)40(37,38)21-9-5-6-10-21;25-21-18-11-10-17(30(28,29)16-8-4-5-9-16)13-19(18)23-14-24(21)20(22(26)27)12-15-6-2-1-3-7-15;1-11-7(10)5-2-3-6(8)9-4-5;/h11-14,16-19,21,25H,2-10,15H2,1H3,(H,30,32,34);10-11,13-16,20H,1-9,12H2,(H,26,27);2-4H,1H3,(H2,8,9);1H4.
What are the key properties of 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 1167.42 g/mol, XLogP of 9.24, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 158813293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).