N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide

C29H41ClN4O4 — CID 167327780

IUPACN-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide
SMILESCC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4cccc(Cl)c4)CC2)OC3=O)CCCC1
InChIInChI=1S/C29H41ClN4O4/c1-22(35)31(2)29(9-3-4-10-29)26(36)34-14-11-28(12-15-34)21-25(38-27(28)37)8-13-32-16-18-33(19-17-32)24-7-5-6-23(30)20-24/h5-7,20,25H,3-4,8-19,21H2,1-2H3/t25-/m0/s1
InChIKeyIXNANUIOVYGDSQ-VWLOTQADSA-N
MW545.12 g/mol
LogP3.57
Rot. Bonds6

About N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide

N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide (PubChem CID 167327780) has the molecular formula C29H41ClN4O4 and a molecular weight of 545.12 g/mol. Its IUPAC name is N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide
PubChem CID167327780
Molecular FormulaC29H41ClN4O4
Molecular Weight545.12 g/mol
Exact Mass544.28
IUPAC NameN-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide
SMILESCC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4cccc(Cl)c4)CC2)OC3=O)CCCC1
InChIInChI=1S/C29H41ClN4O4/c1-22(35)31(2)29(9-3-4-10-29)26(36)34-14-11-28(12-15-34)21-25(38-27(28)37)8-13-32-16-18-33(19-17-32)24-7-5-6-23(30)20-24/h5-7,20,25H,3-4,8-19,21H2,1-2H3/t25-/m0/s1
InChIKeyIXNANUIOVYGDSQ-VWLOTQADSA-N
XLogP3.57
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.12
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide?
The IUPAC name of N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide (CID 167327780) is N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide.
What is the SMILES notation for N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide?
The canonical SMILES for N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide is CC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4cccc(Cl)c4)CC2)OC3=O)CCCC1.
What is the InChIKey of N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide?
The InChIKey is IXNANUIOVYGDSQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H41ClN4O4/c1-22(35)31(2)29(9-3-4-10-29)26(36)34-14-11-28(12-15-34)21-25(38-27(28)37)8-13-32-16-18-33(19-17-32)24-7-5-6-23(30)20-24/h5-7,20,25H,3-4,8-19,21H2,1-2H3/t25-/m0/s1.
What are the key properties of N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide?
N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide has a molecular weight of 545.12 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentyl]-N-methylacetamide is sourced from PubChem (CID 167327780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).