N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C35H49N7O2 — CID 10123906

About N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 10123906) has the molecular formula C35H49N7O2 and a molecular weight of 599.82 g/mol. Its IUPAC name is N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 10123906
• Molecular Formula: C35H49N7O2
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.39
• IUPAC Name: N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: NCCCN(CCCN)CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
• InChI: InChI=1S/C35H49N7O2/c36-18-7-21-39(22-8-19-37)23-9-20-38-33(43)27-41-28-42(31-13-2-1-3-14-31)35(34(41)44)16-24-40(25-17-35)26-30-12-6-11-29-10-4-5-15-32(29)30/h1-6,10-15H,7-9,16-28,36-37H2,(H,38,43)
• InChIKey: NRCRHDXEHICQEU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 111.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 10123906) is N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is NCCCN(CCCN)CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O.

What is the InChIKey of N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is NRCRHDXEHICQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O2/c36-18-7-21-39(22-8-19-37)23-9-20-38-33(43)27-41-28-42(31-13-2-1-3-14-31)35(34(41)44)16-24-40(25-17-35)26-30-12-6-11-29-10-4-5-15-32(29)30/h1-6,10-15H,7-9,16-28,36-37H2,(H,38,43).

What are the key properties of N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 599.82 g/mol, XLogP of 2.99, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 10123906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).