(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

C34H44ClN3O4 — CID 133071189

IUPAC(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3cccc(c3)OC2)CC1
InChIInChI=1S/C34H44ClN3O4/c35-30-12-11-27(23-31(30)36-16-3-1-4-17-36)32(39)37-19-14-34(15-20-37)13-2-5-21-41-24-28-9-7-18-38(28)33(40)26-8-6-10-29(22-26)42-25-34/h6,8,10-12,22-23,28H,1-5,7,9,13-21,24-25H2/t28-/m0/s1
InChIKeySOCPHBXBILMHPS-NDEPHWFRSA-N
MW594.20 g/mol
LogP6.44
Rot. Bonds2

About (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (PubChem CID 133071189) has the molecular formula C34H44ClN3O4 and a molecular weight of 594.20 g/mol. Its IUPAC name is (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.

Molecular Properties

Compound Name(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
PubChem CID133071189
Molecular FormulaC34H44ClN3O4
Molecular Weight594.20 g/mol
Exact Mass593.30
IUPAC Name(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3cccc(c3)OC2)CC1
InChIInChI=1S/C34H44ClN3O4/c35-30-12-11-27(23-31(30)36-16-3-1-4-17-36)32(39)37-19-14-34(15-20-37)13-2-5-21-41-24-28-9-7-18-38(28)33(40)26-8-6-10-29(22-26)42-25-34/h6,8,10-12,22-23,28H,1-5,7,9,13-21,24-25H2/t28-/m0/s1
InChIKeySOCPHBXBILMHPS-NDEPHWFRSA-N
XLogP6.44
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.20
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one with MolForge

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Related Compounds

(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133068135
N-[2-oxo-2-[(7S)-2-oxospiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 133071434
(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133067988
(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071454
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133066320
12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073170
[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 7499127
1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 110074856
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The IUPAC name of (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (CID 133071189) is (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.
What is the SMILES notation for (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The canonical SMILES for (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3cccc(c3)OC2)CC1.
What is the InChIKey of (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The InChIKey is SOCPHBXBILMHPS-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H44ClN3O4/c35-30-12-11-27(23-31(30)36-16-3-1-4-17-36)32(39)37-19-14-34(15-20-37)13-2-5-21-41-24-28-9-7-18-38(28)33(40)26-8-6-10-29(22-26)42-25-34/h6,8,10-12,22-23,28H,1-5,7,9,13-21,24-25H2/t28-/m0/s1.
What are the key properties of (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one has a molecular weight of 594.20 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is sourced from PubChem (CID 133071189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).