N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide

C34H46N4O4 — CID 77309536

About N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide

N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide (PubChem CID 77309536) has the molecular formula C34H46N4O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide
• PubChem CID: 77309536
• Molecular Formula: C34H46N4O4
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.35
• IUPAC Name: N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)C4CCCCO4)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C34H46N4O4/c1-24-29-10-3-4-11-30(29)38(18-8-19-41-2)33(24)26-9-7-17-37(23-26)32(39)22-27(35)21-25-13-15-28(16-14-25)36-34(40)31-12-5-6-20-42-31/h3-4,10-11,13-16,26-27,31H,5-9,12,17-23,35H2,1-2H3,(H,36,40)
• InChIKey: LPRICGRMVTYEKR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide?

The IUPAC name of N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide (CID 77309536) is N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide.

What is the SMILES notation for N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide?

The canonical SMILES for N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)C4CCCCO4)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide?

The InChIKey is LPRICGRMVTYEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O4/c1-24-29-10-3-4-11-30(29)38(18-8-19-41-2)33(24)26-9-7-17-37(23-26)32(39)22-27(35)21-25-13-15-28(16-14-25)36-34(40)31-12-5-6-20-42-31/h3-4,10-11,13-16,26-27,31H,5-9,12,17-23,35H2,1-2H3,(H,36,40).

What are the key properties of N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide?

N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide has a molecular weight of 574.77 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]oxane-2-carboxamide is sourced from PubChem (CID 77309536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).