2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide

C39H46N6O4 — CID 171524898

About 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 171524898) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 171524898
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide
• SMILES: Cn1ccc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CC[C@@H]5N4CCN(CCO)CC4)cc3)c2)cc1=O
• InChI: InChI=1S/C39H46N6O4/c1-43-14-13-29(23-37(43)47)31-22-33(38(40)41-24-31)39(48)42-34-3-2-4-36(34)49-25-26-5-7-27(8-6-26)28-9-11-32-30(21-28)10-12-35(32)45-17-15-44(16-18-45)19-20-46/h5-9,11,13-14,21-24,34-36,46H,2-4,10,12,15-20,25H2,1H3,(H2,40,41)(H,42,48)/t34-,35-,36-/m0/s1
• InChIKey: SOHVUFBBTRXQOJ-KVBYWJEESA-N
• XLogP: 4.16
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide (CID 171524898) is 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide is Cn1ccc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CC[C@@H]5N4CCN(CCO)CC4)cc3)c2)cc1=O.

What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide?

The InChIKey is SOHVUFBBTRXQOJ-KVBYWJEESA-N. The full InChI is InChI=1S/C39H46N6O4/c1-43-14-13-29(23-37(43)47)31-22-33(38(40)41-24-31)39(48)42-34-3-2-4-36(34)49-25-26-5-7-27(8-6-26)28-9-11-32-30(21-28)10-12-35(32)45-17-15-44(16-18-45)19-20-46/h5-9,11,13-14,21-24,34-36,46H,2-4,10,12,15-20,25H2,1H3,(H2,40,41)(H,42,48)/t34-,35-,36-/m0/s1.

What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 662.84 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[[4-[(1S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 171524898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).