1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride

C24H32Cl2N4O4 — CID 87980650

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride (PubChem CID 87980650) has the molecular formula C24H32Cl2N4O4 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride
• PubChem CID: 87980650
• Molecular Formula: C24H32Cl2N4O4
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.18
• IUPAC Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride
• SMILES: COc1cc(NC(=O)N[C@@H]2CC[C@@]3(c4ccc(OC)c(OC)c4)CCN(C)[C@H]3C2)cc(Cl)n1.Cl
• InChI: InChI=1S/C24H31ClN4O4.ClH/c1-29-10-9-24(15-5-6-18(31-2)19(11-15)32-3)8-7-16(12-20(24)29)26-23(30)27-17-13-21(25)28-22(14-17)33-4;/h5-6,11,13-14,16,20H,7-10,12H2,1-4H3,(H2,26,27,28,30);1H/t16-,20+,24+;/m1./s1
• InChIKey: DRBOTSFULKPPQA-JUHVCRSZSA-N
• XLogP: 4.50
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride?

The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride (CID 87980650) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride.

What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride?

The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride is COc1cc(NC(=O)N[C@@H]2CC[C@@]3(c4ccc(OC)c(OC)c4)CCN(C)[C@H]3C2)cc(Cl)n1.Cl.

What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride?

The InChIKey is DRBOTSFULKPPQA-JUHVCRSZSA-N. The full InChI is InChI=1S/C24H31ClN4O4.ClH/c1-29-10-9-24(15-5-6-18(31-2)19(11-15)32-3)8-7-16(12-20(24)29)26-23(30)27-17-13-21(25)28-22(14-17)33-4;/h5-6,11,13-14,16,20H,7-10,12H2,1-4H3,(H2,26,27,28,30);1H/t16-,20+,24+;/m1./s1.

What are the key properties of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride?

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride has a molecular weight of 511.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride is sourced from PubChem (CID 87980650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).