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

C32H43N7O2 — CID 10166383

IUPACN-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESNCCN(CCN)CCNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C32H43N7O2/c33-15-20-36(21-16-34)22-17-35-30(40)24-38-25-39(28-10-2-1-3-11-28)32(31(38)41)13-18-37(19-14-32)23-27-9-6-8-26-7-4-5-12-29(26)27/h1-12H,13-25,33-34H2,(H,35,40)
InChIKeyZHRWSVHDFJGMPD-UHFFFAOYSA-N
MW557.74 g/mol
LogP1.82
Rot. Bonds12

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

N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 10166383) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
PubChem CID10166383
Molecular FormulaC32H43N7O2
Molecular Weight557.74 g/mol
Exact Mass557.35
IUPAC NameN-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESNCCN(CCN)CCNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C32H43N7O2/c33-15-20-36(21-16-34)22-17-35-30(40)24-38-25-39(28-10-2-1-3-11-28)32(31(38)41)13-18-37(19-14-32)23-27-9-6-8-26-7-4-5-12-29(26)27/h1-12H,13-25,33-34H2,(H,35,40)
InChIKeyZHRWSVHDFJGMPD-UHFFFAOYSA-N
XLogP1.82
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 10166383) is N-[2-[bis(2-aminoethyl)amino]ethyl]-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-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is NCCN(CCN)CCNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O.
What is the InChIKey of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is ZHRWSVHDFJGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O2/c33-15-20-36(21-16-34)22-17-35-30(40)24-38-25-39(28-10-2-1-3-11-28)32(31(38)41)13-18-37(19-14-32)23-27-9-6-8-26-7-4-5-12-29(26)27/h1-12H,13-25,33-34H2,(H,35,40).
What are the key properties of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 557.74 g/mol, XLogP of 1.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 10166383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).