8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H34Cl2N4O — CID 25190591

IUPAC8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCNC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIInChI=1S/C31H34Cl2N4O/c32-27-12-6-4-10-25(27)29(26-11-5-7-13-28(26)33)35-19-16-31(17-20-35)30(38)36(21-18-34-23-14-15-23)22-37(31)24-8-2-1-3-9-24/h1-13,23,29,34H,14-22H2
InChIKeyPHEIVMXYEVVNHK-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.98
Rot. Bonds8

About 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190591) has the molecular formula C31H34Cl2N4O and a molecular weight of 549.55 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190591
Molecular FormulaC31H34Cl2N4O
Molecular Weight549.55 g/mol
Exact Mass548.21
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCNC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIInChI=1S/C31H34Cl2N4O/c32-27-12-6-4-10-25(27)29(26-11-5-7-13-28(26)33)35-19-16-31(17-20-35)30(38)36(21-18-34-23-14-15-23)22-37(31)24-8-2-1-3-9-24/h1-13,23,29,34H,14-22H2
InChIKeyPHEIVMXYEVVNHK-UHFFFAOYSA-N
XLogP5.98
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190591) is 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(CCNC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PHEIVMXYEVVNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O/c32-27-12-6-4-10-25(27)29(26-11-5-7-13-28(26)33)35-19-16-31(17-20-35)30(38)36(21-18-34-23-14-15-23)22-37(31)24-8-2-1-3-9-24/h1-13,23,29,34H,14-22H2.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 549.55 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclopropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).