7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

C31H30ClFN6O3 — CID 159498617

About 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 159498617) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 159498617
• Molecular Formula: C31H30ClFN6O3
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.21
• IUPAC Name: 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CNc1cc(F)c(Cl)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC4[C@H](CC[C@H]4N(C)C)C3)c12
• InChI: InChI=1S/C31H30ClFN6O3/c1-34-22-10-21(33)26(32)24-25-28(38-12-15-5-9-23(37(2)3)20(15)14-38)19(11-35-29(25)36-27(22)24)16-4-6-17-7-8-18(31(41)42)30(40)39(17)13-16/h4,6-8,10-11,13,15,20,23,34H,5,9,12,14H2,1-3H3,(H,35,36)(H,41,42)/t15-,20?,23-/m1/s1
• InChIKey: LZCFKUXXCLBHRE-NUNXAXLXSA-N
• XLogP: 5.30
• TPSA: 105.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (CID 159498617) is 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is CNc1cc(F)c(Cl)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC4[C@H](CC[C@H]4N(C)C)C3)c12.

What is the InChIKey of 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is LZCFKUXXCLBHRE-NUNXAXLXSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c1-34-22-10-21(33)26(32)24-25-28(38-12-15-5-9-23(37(2)3)20(15)14-38)19(11-35-29(25)36-27(22)24)16-4-6-17-7-8-18(31(41)42)30(40)39(17)13-16/h4,6-8,10-11,13,15,20,23,34H,5,9,12,14H2,1-3H3,(H,35,36)(H,41,42)/t15-,20?,23-/m1/s1.

What are the key properties of 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 159498617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).