(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C30H42N2O2 — CID 110075651

IUPAC(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cc1
InChIInChI=1S/C30H42N2O2/c1-24(2)22-31-20-21-34-28-10-5-4-8-26(28)9-6-7-15-30(23-31)16-18-32(19-17-30)29(33)27-13-11-25(3)12-14-27/h4-5,8,10-14,24H,6-7,9,15-23H2,1-3H3
InChIKeyIUVGJYRATZAMQQ-UHFFFAOYSA-N
MW462.68 g/mol
LogP5.98
Rot. Bonds3

About (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110075651) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
PubChem CID110075651
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cc1
InChIInChI=1S/C30H42N2O2/c1-24(2)22-31-20-21-34-28-10-5-4-8-26(28)9-6-7-15-30(23-31)16-18-32(19-17-30)29(33)27-13-11-25(3)12-14-27/h4-5,8,10-14,24H,6-7,9,15-23H2,1-3H3
InChIKeyIUVGJYRATZAMQQ-UHFFFAOYSA-N
XLogP5.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone with MolForge

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Related Compounds

[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1-methylpyrazol-4-yl)methanone
CID 110072008
4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 110068842
(5-methyl-1,2-oxazol-3-yl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110072010
1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-phenylethanone
CID 110075671
1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110068821
2-(1,3-benzodioxol-5-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110071987
(4-methoxyphenyl)-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067237
[4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110066405
2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110068809
(4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067268
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
CID 110067275
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone
CID 110072032

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110075651) is (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
The InChIKey is IUVGJYRATZAMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-24(2)22-31-20-21-34-28-10-5-4-8-26(28)9-6-7-15-30(23-31)16-18-32(19-17-30)29(33)27-13-11-25(3)12-14-27/h4-5,8,10-14,24H,6-7,9,15-23H2,1-3H3.
What are the key properties of (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 462.68 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110075651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).