N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C23H24ClN3O2 — CID 20916413

IUPACN-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C23H24ClN3O2/c24-19-6-7-21-22-18(19)14-20(27(22)12-13-29-21)23(28)25-17-8-10-26(11-9-17)15-16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H,25,28)
InChIKeyDWINVLRNQYTFOJ-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.08
Rot. Bonds4

About N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 20916413) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID20916413
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C23H24ClN3O2/c24-19-6-7-21-22-18(19)14-20(27(22)12-13-29-21)23(28)25-17-8-10-26(11-9-17)15-16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H,25,28)
InChIKeyDWINVLRNQYTFOJ-UHFFFAOYSA-N
XLogP4.08
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 20916413) is N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(Cl)ccc3c2n1CCO3.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is DWINVLRNQYTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-19-6-7-21-22-18(19)14-20(27(22)12-13-29-21)23(28)25-17-8-10-26(11-9-17)15-16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H,25,28).
What are the key properties of N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 20916413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).