1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

C27H33N5O2 — CID 110065642

IUPAC1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESCc1ccc(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)cc1
InChIInChI=1S/C27H33N5O2/c1-21-7-9-22(10-8-21)18-31-15-12-27(13-16-31)11-4-14-32-19-24(29-30-32)20-34-25-6-3-2-5-23(25)17-28-26(27)33/h2-3,5-10,19H,4,11-18,20H2,1H3,(H,28,33)
InChIKeyOJGFJIAUSOKKKJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.86
Rot. Bonds2

About 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (PubChem CID 110065642) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
PubChem CID110065642
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESCc1ccc(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)cc1
InChIInChI=1S/C27H33N5O2/c1-21-7-9-22(10-8-21)18-31-15-12-27(13-16-31)11-4-14-32-19-24(29-30-32)20-34-25-6-3-2-5-23(25)17-28-26(27)33/h2-3,5-10,19H,4,11-18,20H2,1H3,(H,28,33)
InChIKeyOJGFJIAUSOKKKJ-UHFFFAOYSA-N
XLogP3.86
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one with MolForge

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Related Compounds

1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066213
1'-(cyclopropylmethyl)spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110075161
1'-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110075454
1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066214
1'-[[1-(2-morpholin-4-ylethyl)indol-3-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066189
1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066197
1'-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066223
1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 110065048
1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134791226
9-benzyl-2,9-diazaspiro[5.5]undecan-1-one
CID 118960394
(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
N-(2,5-dimethylphenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133072580

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The IUPAC name of 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (CID 110065642) is 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The canonical SMILES for 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is Cc1ccc(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)cc1.
What is the InChIKey of 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The InChIKey is OJGFJIAUSOKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-21-7-9-22(10-8-21)18-31-15-12-27(13-16-31)11-4-14-32-19-24(29-30-32)20-34-25-6-3-2-5-23(25)17-28-26(27)33/h2-3,5-10,19H,4,11-18,20H2,1H3,(H,28,33).
What are the key properties of 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one has a molecular weight of 459.59 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is sourced from PubChem (CID 110065642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).