2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

C31H30N6O3 — CID 174211463

About 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (PubChem CID 174211463) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
• PubChem CID: 174211463
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C[C@@H]4C[C@H]3CN4c3ccc(C#N)cc3)c(C)c(=O)n2c1
• InChI: InChI=1S/C31H30N6O3/c1-18-12-26(20(3)33-27-7-5-4-6-25(27)31(39)40)29-34-28(19(2)30(38)37(29)15-18)36-17-23-13-24(36)16-35(23)22-10-8-21(14-32)9-11-22/h4-12,15,20,23-24,33H,13,16-17H2,1-3H3,(H,39,40)/t20?,23-,24-/m0/s1
• InChIKey: LDILRVKPTBZBAJ-BMTNDILFSA-N
• XLogP: 4.52
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (CID 174211463) is 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C[C@@H]4C[C@H]3CN4c3ccc(C#N)cc3)c(C)c(=O)n2c1.

What is the InChIKey of 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The InChIKey is LDILRVKPTBZBAJ-BMTNDILFSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-18-12-26(20(3)33-27-7-5-4-6-25(27)31(39)40)29-34-28(19(2)30(38)37(29)15-18)36-17-23-13-24(36)16-35(23)22-10-8-21(14-32)9-11-22/h4-12,15,20,23-24,33H,13,16-17H2,1-3H3,(H,39,40)/t20?,23-,24-/m0/s1.

What are the key properties of 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid has a molecular weight of 534.62 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(1S,4S)-5-(4-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is sourced from PubChem (CID 174211463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).