3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C33H47N7O — CID 10148092

IUPAC3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESNCCN(CCN)CCNCCCN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C33H47N7O/c34-16-23-37(24-17-35)25-19-36-18-7-20-39-27-40(30-11-2-1-3-12-30)33(32(39)41)14-21-38(22-15-33)26-29-10-6-9-28-8-4-5-13-31(28)29/h1-6,8-13,36H,7,14-27,34-35H2
InChIKeyKDUSZHPQIQTAIK-UHFFFAOYSA-N
MW557.79 g/mol
LogP2.68
Rot. Bonds14

About 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10148092) has the molecular formula C33H47N7O and a molecular weight of 557.79 g/mol. Its IUPAC name is 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10148092
Molecular FormulaC33H47N7O
Molecular Weight557.79 g/mol
Exact Mass557.38
IUPAC Name3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESNCCN(CCN)CCNCCCN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C33H47N7O/c34-16-23-37(24-17-35)25-19-36-18-7-20-39-27-40(30-11-2-1-3-12-30)33(32(39)41)14-21-38(22-15-33)26-29-10-6-9-28-8-4-5-13-31(28)29/h1-6,8-13,36H,7,14-27,34-35H2
InChIKeyKDUSZHPQIQTAIK-UHFFFAOYSA-N
XLogP2.68
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.79
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10148092) is 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is NCCN(CCN)CCNCCCN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O.
What is the InChIKey of 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KDUSZHPQIQTAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O/c34-16-23-37(24-17-35)25-19-36-18-7-20-39-27-40(30-11-2-1-3-12-30)33(32(39)41)14-21-38(22-15-33)26-29-10-6-9-28-8-4-5-13-31(28)29/h1-6,8-13,36H,7,14-27,34-35H2.
What are the key properties of 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 557.79 g/mol, XLogP of 2.68, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10148092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).