N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

C34H35FN8O2 — CID 129212397

About N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 129212397) has the molecular formula C34H35FN8O2 and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 129212397
• Molecular Formula: C34H35FN8O2
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.29
• IUPAC Name: N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: Cc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCN)CC3)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C34H35FN8O2/c1-18-15-26-28(17-24(18)29-19(2)42-45-20(29)3)39-32-30(26)31(23-7-11-37-27-6-5-21(35)16-25(23)27)40-33(41-32)34(44)38-22-8-13-43(14-9-22)12-4-10-36/h5-7,11,15-17,22H,4,8-10,12-14,36H2,1-3H3,(H,38,44)(H,39,40,41)
• InChIKey: WGPOOPYQGJZIMS-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 138.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

The IUPAC name of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 129212397) is N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide.

What is the SMILES notation for N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

The canonical SMILES for N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is Cc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCN)CC3)nc(-c3ccnc4ccc(F)cc34)c12.

What is the InChIKey of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

The InChIKey is WGPOOPYQGJZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O2/c1-18-15-26-28(17-24(18)29-19(2)42-45-20(29)3)39-32-30(26)31(23-7-11-37-27-6-5-21(35)16-25(23)27)40-33(41-32)34(44)38-22-8-13-43(14-9-22)12-4-10-36/h5-7,11,15-17,22H,4,8-10,12-14,36H2,1-3H3,(H,38,44)(H,39,40,41).

What are the key properties of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 606.71 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 129212397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).