(12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid

C23H24ClNO5 — CID 146175315

About (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid

(12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid (PubChem CID 146175315) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid.

Molecular Properties

• Compound Name: (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid
• PubChem CID: 146175315
• Molecular Formula: C23H24ClNO5
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.13
• IUPAC Name: (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)C1=CC(=O)C(C(=O)O)=CC1N1[C@H]2CCC12CC2
• InChI: InChI=1S/C23H24ClNO5/c1-29-7-2-8-30-21-12-15-13(9-17(21)24)14-11-20(26)16(22(27)28)10-19(14)25-18(15)3-4-23(25)5-6-23/h9-12,18-19H,2-8H2,1H3,(H,27,28)/t18-,19?/m0/s1
• InChIKey: SCSULDPROSJFGE-OYKVQYDMSA-N
• XLogP: 3.78
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid?

The IUPAC name of (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid (CID 146175315) is (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid.

What is the SMILES notation for (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid?

The canonical SMILES for (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid is COCCCOc1cc2c(cc1Cl)C1=CC(=O)C(C(=O)O)=CC1N1[C@H]2CCC12CC2.

What is the InChIKey of (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid?

The InChIKey is SCSULDPROSJFGE-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-29-7-2-8-30-21-12-15-13(9-17(21)24)14-11-20(26)16(22(27)28)10-19(14)25-18(15)3-4-23(25)5-6-23/h9-12,18-19H,2-8H2,1H3,(H,27,28)/t18-,19?/m0/s1.

What are the key properties of (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid?

(12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid has a molecular weight of 429.90 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid is sourced from PubChem (CID 146175315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).