N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide

C34H46Cl2N4O3 — CID 71083742

IUPACN-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide
SMILESCCN(CCC(CCCN1CCC2(CC1)C(=O)NCN2c1cccc(OC)c1)c1ccc(Cl)c(Cl)c1)C(=O)C1CCCC1
InChIInChI=1S/C34H46Cl2N4O3/c1-3-39(32(41)26-8-4-5-9-26)19-15-25(27-13-14-30(35)31(36)22-27)10-7-18-38-20-16-34(17-21-38)33(42)37-24-40(34)28-11-6-12-29(23-28)43-2/h6,11-14,22-23,25-26H,3-5,7-10,15-21,24H2,1-2H3,(H,37,42)
InChIKeyQEVZTOULTZZVJB-UHFFFAOYSA-N
MW629.67 g/mol
LogP6.72
Rot. Bonds12

About N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide

N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide (PubChem CID 71083742) has the molecular formula C34H46Cl2N4O3 and a molecular weight of 629.67 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide
PubChem CID71083742
Molecular FormulaC34H46Cl2N4O3
Molecular Weight629.67 g/mol
Exact Mass628.29
IUPAC NameN-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide
SMILESCCN(CCC(CCCN1CCC2(CC1)C(=O)NCN2c1cccc(OC)c1)c1ccc(Cl)c(Cl)c1)C(=O)C1CCCC1
InChIInChI=1S/C34H46Cl2N4O3/c1-3-39(32(41)26-8-4-5-9-26)19-15-25(27-13-14-30(35)31(36)22-27)10-7-18-38-20-16-34(17-21-38)33(42)37-24-40(34)28-11-6-12-29(23-28)43-2/h6,11-14,22-23,25-26H,3-5,7-10,15-21,24H2,1-2H3,(H,37,42)
InChIKeyQEVZTOULTZZVJB-UHFFFAOYSA-N
XLogP6.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide (CID 71083742) is N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide is CCN(CCC(CCCN1CCC2(CC1)C(=O)NCN2c1cccc(OC)c1)c1ccc(Cl)c(Cl)c1)C(=O)C1CCCC1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide?
The InChIKey is QEVZTOULTZZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46Cl2N4O3/c1-3-39(32(41)26-8-4-5-9-26)19-15-25(27-13-14-30(35)31(36)22-27)10-7-18-38-20-16-34(17-21-38)33(42)37-24-40(34)28-11-6-12-29(23-28)43-2/h6,11-14,22-23,25-26H,3-5,7-10,15-21,24H2,1-2H3,(H,37,42).
What are the key properties of N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide?
N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide has a molecular weight of 629.67 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)-6-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]hexyl]-N-ethylcyclopentanecarboxamide is sourced from PubChem (CID 71083742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).