(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

C22H30N6O3 — CID 110067894

IUPAC(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
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)Cn3cnnn3)CC2)C(=O)N1
InChIInChI=1S/C22H30N6O3/c1-17-15-31-19-8-3-2-6-18(19)7-4-5-9-22(21(30)24-17)10-12-27(13-11-22)20(29)14-28-16-23-25-26-28/h2-3,6,8,16-17H,4-5,7,9-15H2,1H3,(H,24,30)/t17-/m1/s1
InChIKeyFHZMIAORGSEVRD-QGZVFWFLSA-N
MW426.52 g/mol
LogP1.59
Rot. Bonds2

About (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

(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 (PubChem CID 110067894) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110067894
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name(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
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)Cn3cnnn3)CC2)C(=O)N1
InChIInChI=1S/C22H30N6O3/c1-17-15-31-19-8-3-2-6-18(19)7-4-5-9-22(21(30)24-17)10-12-27(13-11-22)20(29)14-28-16-23-25-26-28/h2-3,6,8,16-17H,4-5,7,9-15H2,1H3,(H,24,30)/t17-/m1/s1
InChIKeyFHZMIAORGSEVRD-QGZVFWFLSA-N
XLogP1.59
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(4S)-4-(2-methylpropyl)-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073158
(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)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071296
(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'-(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
(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
(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)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067851
(4S)-4-(2-methylpropyl)-1'-(2-piperidin-1-ylacetyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110073236
(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)-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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)Cn3cnnn3)CC2)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is FHZMIAORGSEVRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-17-15-31-19-8-3-2-6-18(19)7-4-5-9-22(21(30)24-17)10-12-27(13-11-22)20(29)14-28-16-23-25-26-28/h2-3,6,8,16-17H,4-5,7,9-15H2,1H3,(H,24,30)/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.52 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110067894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).