15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

C32H38N2O3 — CID 133078602

IUPAC15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCN(Cc3ccccc3)CC1)CCCCCO2
InChIInChI=1S/C32H38N2O3/c35-32(36)28-12-13-31-29(22-28)21-26-10-7-11-27(20-26)24-34(16-5-2-6-19-37-31)30-14-17-33(18-15-30)23-25-8-3-1-4-9-25/h1,3-4,7-13,20,22,30H,2,5-6,14-19,21,23-24H2,(H,35,36)
InChIKeyVROVFAVKPPTZAV-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.00
Rot. Bonds4

About 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (PubChem CID 133078602) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
PubChem CID133078602
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCN(Cc3ccccc3)CC1)CCCCCO2
InChIInChI=1S/C32H38N2O3/c35-32(36)28-12-13-31-29(22-28)21-26-10-7-11-27(20-26)24-34(16-5-2-6-19-37-31)30-14-17-33(18-15-30)23-25-8-3-1-4-9-25/h1,3-4,7-13,20,22,30H,2,5-6,14-19,21,23-24H2,(H,35,36)
InChIKeyVROVFAVKPPTZAV-UHFFFAOYSA-N
XLogP6.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid with MolForge

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Related Compounds

(15-cyclobutyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)-pyrrolidin-1-ylmethanone
CID 110072659
15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072668
(15-cyclobutyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 110072655
15-[(4-propoxyphenyl)methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133080487
2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
CID 110072808
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414
15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072901
15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133079683
15-[(3,4-difluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155994854
15-(cyclopropylmethyl)-N-(2-pyrrolidin-1-ylethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072536
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072983

Frequently Asked Questions

What is the IUPAC name of 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The IUPAC name of 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (CID 133078602) is 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.
What is the SMILES notation for 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The canonical SMILES for 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCN(Cc3ccccc3)CC1)CCCCCO2.
What is the InChIKey of 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The InChIKey is VROVFAVKPPTZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c35-32(36)28-12-13-31-29(22-28)21-26-10-7-11-27(20-26)24-34(16-5-2-6-19-37-31)30-14-17-33(18-15-30)23-25-8-3-1-4-9-25/h1,3-4,7-13,20,22,30H,2,5-6,14-19,21,23-24H2,(H,35,36).
What are the key properties of 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid has a molecular weight of 498.67 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is sourced from PubChem (CID 133078602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).