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

C34H35FN8O3 — CID 129214072

About N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 129214072) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 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-methoxy-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-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 129214072
• Molecular Formula: C34H35FN8O3
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.28
• IUPAC Name: N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCN)CC3)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C34H35FN8O3/c1-18-29(19(2)46-42-18)25-16-27-24(17-28(25)45-3)30-31(22-7-11-37-26-6-5-20(35)15-23(22)26)40-33(41-32(30)39-27)34(44)38-21-8-13-43(14-9-21)12-4-10-36/h5-7,11,15-17,21H,4,8-10,12-14,36H2,1-3H3,(H,38,44)(H,39,40,41)
• InChIKey: ZSAMIWUMBRGQDV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 148.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methoxy-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-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 129214072) is N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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-methoxy-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-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is COc1cc2c(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-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The InChIKey is ZSAMIWUMBRGQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3/c1-18-29(19(2)46-42-18)25-16-27-24(17-28(25)45-3)30-31(22-7-11-37-26-6-5-20(35)15-23(22)26)40-33(41-32(30)39-27)34(44)38-21-8-13-43(14-9-21)12-4-10-36/h5-7,11,15-17,21H,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-methoxy-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-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 622.71 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 129214072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).