N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide

C30H39N5O4 — CID 59890552

About N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide

N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide (PubChem CID 59890552) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide
• PubChem CID: 59890552
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(c2ccccc2)C1)C(=O)N(C)CC1OCC(N)CO1
• InChI: InChI=1S/C30H39N5O4/c1-20(25-15-32-26-13-7-6-12-24(25)26)28(30(37)34(2)17-27-38-18-22(31)19-39-27)33-29(36)21-9-8-14-35(16-21)23-10-4-3-5-11-23/h3-7,10-13,15,20-22,27-28,32H,8-9,14,16-19,31H2,1-2H3,(H,33,36)/t20-,21?,22?,27?,28?/m0/s1
• InChIKey: TZVGQPBFZAJZMT-NXPRCBISSA-N
• XLogP: 2.83
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide?

The IUPAC name of N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide (CID 59890552) is N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide?

The canonical SMILES for N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide is C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(c2ccccc2)C1)C(=O)N(C)CC1OCC(N)CO1.

What is the InChIKey of N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide?

The InChIKey is TZVGQPBFZAJZMT-NXPRCBISSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-20(25-15-32-26-13-7-6-12-24(25)26)28(30(37)34(2)17-27-38-18-22(31)19-39-27)33-29(36)21-9-8-14-35(16-21)23-10-4-3-5-11-23/h3-7,10-13,15,20-22,27-28,32H,8-9,14,16-19,31H2,1-2H3,(H,33,36)/t20-,21?,22?,27?,28?/m0/s1.

What are the key properties of N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide?

N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 59890552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).