[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

C27H40N4O2 — CID 110072008

IUPAC[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
SMILESCC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnn(C)c3)CC2)C1
InChIInChI=1S/C27H40N4O2/c1-22(2)19-30-16-17-33-25-10-5-4-8-23(25)9-6-7-11-27(21-30)12-14-31(15-13-27)26(32)24-18-28-29(3)20-24/h4-5,8,10,18,20,22H,6-7,9,11-17,19,21H2,1-3H3
InChIKeyVVPZKUJZHQRVDR-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.41
Rot. Bonds3

About [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

[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 (PubChem CID 110072008) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID110072008
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name[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
SMILESCC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnn(C)c3)CC2)C1
InChIInChI=1S/C27H40N4O2/c1-22(2)19-30-16-17-33-25-10-5-4-8-23(25)9-6-7-11-27(21-30)12-14-31(15-13-27)26(32)24-18-28-29(3)20-24/h4-5,8,10,18,20,22H,6-7,9,11-17,19,21H2,1-3H3
InChIKeyVVPZKUJZHQRVDR-UHFFFAOYSA-N
XLogP4.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

(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
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
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
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
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
(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
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-(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
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrazin-2-ylmethanone
CID 110072030
(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
(1,3-dimethylpyrazol-4-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 133073358

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnn(C)c3)CC2)C1.
What is the InChIKey of [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?
The InChIKey is VVPZKUJZHQRVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-22(2)19-30-16-17-33-25-10-5-4-8-23(25)9-6-7-11-27(21-30)12-14-31(15-13-27)26(32)24-18-28-29(3)20-24/h4-5,8,10,18,20,22H,6-7,9,11-17,19,21H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 452.64 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 110072008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).