(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C25H30ClN3O3 — CID 110067901

IUPAC(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C(=O)N1
InChIInChI=1S/C25H30ClN3O3/c1-18-17-32-22-8-3-2-6-19(22)7-4-5-11-25(24(31)28-18)12-14-29(15-13-25)23(30)21-10-9-20(26)16-27-21/h2-3,6,8-10,16,18H,4-5,7,11-15,17H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyHIAFMELRJRJVBK-GOSISDBHSA-N
MW455.99 g/mol
LogP4.27
Rot. Bonds1

About (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110067901) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID110067901
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C(=O)N1
InChIInChI=1S/C25H30ClN3O3/c1-18-17-32-22-8-3-2-6-19(22)7-4-5-11-25(24(31)28-18)12-14-29(15-13-25)23(30)21-10-9-20(26)16-27-21/h2-3,6,8-10,16,18H,4-5,7,11-15,17H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyHIAFMELRJRJVBK-GOSISDBHSA-N
XLogP4.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 155993891
(4R)-4-methyl-1'-(3-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067868
(4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133065996
(4R)-4-methyl-1'-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067909
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854
(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
(4S)-4-methyl-1'-[2-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068252
(4R)-4-methyl-1'-[2-(tetrazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067894
(4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066936
(4R)-1'-(cyclopropylmethyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065674
(4R)-1'-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066701
(4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071364

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110067901) is (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C(=O)N1.
What is the InChIKey of (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is HIAFMELRJRJVBK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-18-17-32-22-8-3-2-6-19(22)7-4-5-11-25(24(31)28-18)12-14-29(15-13-25)23(30)21-10-9-20(26)16-27-21/h2-3,6,8-10,16,18H,4-5,7,11-15,17H2,1H3,(H,28,31)/t18-/m1/s1.
What are the key properties of (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 455.99 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110067901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).