4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one

C28H28Cl2N4O4 — CID 167441161

IUPAC4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12)N1CCC2(CC1)COC2
InChIInChI=1S/C28H28Cl2N4O4/c29-21-6-5-18(13-22(21)30)33-11-12-34(26(36)20-14-25(35)31-23-4-2-1-3-19(20)23)24(15-33)27(37)32-9-7-28(8-10-32)16-38-17-28/h1-6,13-14,24H,7-12,15-17H2,(H,31,35)
InChIKeyOEAXIWDPPOSPAP-UHFFFAOYSA-N
MW555.46 g/mol
LogP3.80
Rot. Bonds3

About 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one

4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 167441161) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one
PubChem CID167441161
Molecular FormulaC28H28Cl2N4O4
Molecular Weight555.46 g/mol
Exact Mass554.15
IUPAC Name4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12)N1CCC2(CC1)COC2
InChIInChI=1S/C28H28Cl2N4O4/c29-21-6-5-18(13-22(21)30)33-11-12-34(26(36)20-14-25(35)31-23-4-2-1-3-19(20)23)24(15-33)27(37)32-9-7-28(8-10-32)16-38-17-28/h1-6,13-14,24H,7-12,15-17H2,(H,31,35)
InChIKeyOEAXIWDPPOSPAP-UHFFFAOYSA-N
XLogP3.80
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one (CID 167441161) is 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one is O=C(C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12)N1CCC2(CC1)COC2.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is OEAXIWDPPOSPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4/c29-21-6-5-18(13-22(21)30)33-11-12-34(26(36)20-14-25(35)31-23-4-2-1-3-19(20)23)24(15-33)27(37)32-9-7-28(8-10-32)16-38-17-28/h1-6,13-14,24H,7-12,15-17H2,(H,31,35).
What are the key properties of 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 555.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)-2-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 167441161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).