(2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C29H31ClN4O2S — CID 46897096

About (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

(2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 46897096) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 46897096
• Molecular Formula: C29H31ClN4O2S
• Molecular Weight: 535.11 g/mol
• Exact Mass: 534.19
• IUPAC Name: (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: O=C(c1cc2c(s1)CCN(C(=O)c1ccccc1Cl)C2)N1CCC2(CC1)CCN(c1ccncc1)CC2
• InChI: InChI=1S/C29H31ClN4O2S/c30-24-4-2-1-3-23(24)27(35)34-14-7-25-21(20-34)19-26(37-25)28(36)33-17-10-29(11-18-33)8-15-32(16-9-29)22-5-12-31-13-6-22/h1-6,12-13,19H,7-11,14-18,20H2
• InChIKey: DUFNPKHFDSOSPT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.11
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The IUPAC name of (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 46897096) is (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

What is the SMILES notation for (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The canonical SMILES for (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1cc2c(s1)CCN(C(=O)c1ccccc1Cl)C2)N1CCC2(CC1)CCN(c1ccncc1)CC2.

What is the InChIKey of (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The InChIKey is DUFNPKHFDSOSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c30-24-4-2-1-3-23(24)27(35)34-14-7-25-21(20-34)19-26(37-25)28(36)33-17-10-29(11-18-33)8-15-32(16-9-29)22-5-12-31-13-6-22/h1-6,12-13,19H,7-11,14-18,20H2.

What are the key properties of (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

(2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 535.11 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 46897096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).