1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one

C23H21Cl2N5O2 — CID 123712314

About 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one

1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one (PubChem CID 123712314) has the molecular formula C23H21Cl2N5O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
• PubChem CID: 123712314
• Molecular Formula: C23H21Cl2N5O2
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.11
• IUPAC Name: 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1cc(Cl)cc(Cl)c1)N1C[C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
• InChI: InChI=1S/C23H21Cl2N5O2/c24-18-7-14(8-19(25)10-18)1-4-22(31)30-11-16-5-6-29(12-17(16)13-30)23(32)15-2-3-20-21(9-15)27-28-26-20/h1-4,7-10,16-17H,5-6,11-13H2,(H,26,27,28)/t16-,17-/m1/s1
• InChIKey: GQIHGPQIVPPQFW-IAGOWNOFSA-N
• XLogP: 3.90
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?

The IUPAC name of 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one (CID 123712314) is 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1cc(Cl)cc(Cl)c1)N1C[C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.

What is the InChIKey of 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?

The InChIKey is GQIHGPQIVPPQFW-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2/c24-18-7-14(8-19(25)10-18)1-4-22(31)30-11-16-5-6-29(12-17(16)13-30)23(32)15-2-3-20-21(9-15)27-28-26-20/h1-4,7-10,16-17H,5-6,11-13H2,(H,26,27,28)/t16-,17-/m1/s1.

What are the key properties of 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?

1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one has a molecular weight of 470.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 123712314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).