(1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H25ClN6O4 — CID 154035595

About (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 154035595) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 154035595
• Molecular Formula: C23H25ClN6O4
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.16
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3C4)n1)N(C)C(=O)CNC2
• InChI: InChI=1S/C23H25ClN6O4/c1-30-16-7-15(17(34-2)6-13(16)8-25-10-18(30)31)27-23-26-9-14(24)21(29-23)28-20-12-4-3-11(5-12)19(20)22(32)33/h3-4,6-7,9,11-12,19-20,25H,5,8,10H2,1-2H3,(H,32,33)(H2,26,27,28,29)/t11-,12+,19+,20-/m1/s1
• InChIKey: GXXKTYRYLHWWDS-RWLOKEPNSA-N
• XLogP: 2.64
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 154035595) is (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3C4)n1)N(C)C(=O)CNC2.

What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is GXXKTYRYLHWWDS-RWLOKEPNSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-30-16-7-15(17(34-2)6-13(16)8-25-10-18(30)31)27-23-26-9-14(24)21(29-23)28-20-12-4-3-11(5-12)19(20)22(32)33/h3-4,6-7,9,11-12,19-20,25H,5,8,10H2,1-2H3,(H,32,33)(H2,26,27,28,29)/t11-,12+,19+,20-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 484.94 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 154035595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).