1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride

C29H36ClN3O3 — CID 154911722

IUPAC1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride
SMILESCl.O=C(C1CC12CCNCC2)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O
InChIInChI=1S/C29H35N3O3.ClH/c33-26(25-20-28(25)8-13-30-14-9-28)32-15-10-29(11-16-32)19-22-4-2-6-24(18-22)35-23-5-1-3-21(17-23)7-12-31-27(29)34;/h1-6,17-18,25,30H,7-16,19-20H2,(H,31,34);1H
InChIKeyQVEVGMWRKRTILQ-UHFFFAOYSA-N
MW510.08 g/mol
LogP4.11
Rot. Bonds1

About 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride

1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride (PubChem CID 154911722) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride.

Molecular Properties

Compound Name1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride
PubChem CID154911722
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC Name1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride
SMILESCl.O=C(C1CC12CCNCC2)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O
InChIInChI=1S/C29H35N3O3.ClH/c33-26(25-20-28(25)8-13-30-14-9-28)32-15-10-29(11-16-32)19-22-4-2-6-24(18-22)35-23-5-1-3-21(17-23)7-12-31-27(29)34;/h1-6,17-18,25,30H,7-16,19-20H2,(H,31,34);1H
InChIKeyQVEVGMWRKRTILQ-UHFFFAOYSA-N
XLogP4.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride?
The IUPAC name of 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride (CID 154911722) is 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride.
What is the SMILES notation for 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride?
The canonical SMILES for 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride is Cl.O=C(C1CC12CCNCC2)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O.
What is the InChIKey of 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride?
The InChIKey is QVEVGMWRKRTILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3.ClH/c33-26(25-20-28(25)8-13-30-14-9-28)32-15-10-29(11-16-32)19-22-4-2-6-24(18-22)35-23-5-1-3-21(17-23)7-12-31-27(29)34;/h1-6,17-18,25,30H,7-16,19-20H2,(H,31,34);1H.
What are the key properties of 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride?
1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-azaspiro[2.5]octane-2-carbonyl)spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one;hydrochloride is sourced from PubChem (CID 154911722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).