N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide

C31H35N5O — CID 10368447

IUPACN-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(NC(=O)c6ccccc6)cc35)CCC4)CC2)c1
InChIInChI=1S/C31H35N5O/c1-22-10-12-32-29(19-22)35-17-15-34(16-18-35)14-11-27-23(2)36-13-6-9-25-20-26(21-28(27)30(25)36)33-31(37)24-7-4-3-5-8-24/h3-5,7-8,10,12,19-21H,6,9,11,13-18H2,1-2H3,(H,33,37)
InChIKeyRXLNEEMRNQZQSQ-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.22
Rot. Bonds6

About N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide

N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide (PubChem CID 10368447) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide
PubChem CID10368447
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC NameN-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(NC(=O)c6ccccc6)cc35)CCC4)CC2)c1
InChIInChI=1S/C31H35N5O/c1-22-10-12-32-29(19-22)35-17-15-34(16-18-35)14-11-27-23(2)36-13-6-9-25-20-26(21-28(27)30(25)36)33-31(37)24-7-4-3-5-8-24/h3-5,7-8,10,12,19-21H,6,9,11,13-18H2,1-2H3,(H,33,37)
InChIKeyRXLNEEMRNQZQSQ-UHFFFAOYSA-N
XLogP5.22
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide?
The IUPAC name of N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide (CID 10368447) is N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide.
What is the SMILES notation for N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide?
The canonical SMILES for N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide is Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(NC(=O)c6ccccc6)cc35)CCC4)CC2)c1.
What is the InChIKey of N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide?
The InChIKey is RXLNEEMRNQZQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-22-10-12-32-29(19-22)35-17-15-34(16-18-35)14-11-27-23(2)36-13-6-9-25-20-26(21-28(27)30(25)36)33-31(37)24-7-4-3-5-8-24/h3-5,7-8,10,12,19-21H,6,9,11,13-18H2,1-2H3,(H,33,37).
What are the key properties of N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide?
N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide has a molecular weight of 493.66 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]benzamide is sourced from PubChem (CID 10368447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).