(4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C47H47ClN10O5 — CID 171554823

About (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

(4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 171554823) has the molecular formula C47H47ClN10O5 and a molecular weight of 867.41 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 171554823
• Molecular Formula: C47H47ClN10O5
• Molecular Weight: 867.41 g/mol
• Exact Mass: 866.34
• IUPAC Name: (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: COc1ncc(C(=O)N2CCC(C#Cc3cccn4c(N5CCCN(C)C5=O)cnc34)CC2)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O
• InChI: InChI=1S/C47H47ClN10O5/c1-28(2)57-40-38(46(61)58(36-23-29(3)27-53(5)45(36)60)39(40)31-12-14-34(48)15-13-31)51-42(57)35-24-33(25-50-43(35)63-6)44(59)54-21-16-30(17-22-54)10-11-32-9-7-19-55-37(26-49-41(32)55)56-20-8-18-52(4)47(56)62/h7,9,12-15,19,23-28,30,39H,8,16-18,20-22H2,1-6H3/t39-/m0/s1
• InChIKey: VPLWIBUTPAGNNX-KDXMTYKHSA-N
• XLogP: 6.76
• TPSA: 143.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.41
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 171554823) is (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(C(=O)N2CCC(C#Cc3cccn4c(N5CCCN(C)C5=O)cnc34)CC2)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O.

What is the InChIKey of (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is VPLWIBUTPAGNNX-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H47ClN10O5/c1-28(2)57-40-38(46(61)58(36-23-29(3)27-53(5)45(36)60)39(40)31-12-14-34(48)15-13-31)51-42(57)35-24-33(25-50-43(35)63-6)44(59)54-21-16-30(17-22-54)10-11-32-9-7-19-55-37(26-49-41(32)55)56-20-8-18-52(4)47(56)62/h7,9,12-15,19,23-28,30,39H,8,16-18,20-22H2,1-6H3/t39-/m0/s1.

What are the key properties of (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

(4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 867.41 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-[2-methoxy-5-[4-[2-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]ethynyl]piperidine-1-carbonyl]-3-pyridinyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 171554823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).