N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H41N5O2 — CID 155995190

IUPACN-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCN1CCCC(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)C1
InChIInChI=1S/C29H41N5O2/c1-33-18-7-8-23(22-33)11-17-32-28(35)25-9-10-27-26(20-25)21-31-14-5-3-2-4-6-19-34(27)29(36)24-12-15-30-16-13-24/h9-10,12-13,15-16,20,23,31H,2-8,11,14,17-19,21-22H2,1H3,(H,32,35)
InChIKeyCZJSJKMSWAAFBA-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.24
Rot. Bonds5

About N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995190) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995190
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC NameN-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCN1CCCC(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)C1
InChIInChI=1S/C29H41N5O2/c1-33-18-7-8-23(22-33)11-17-32-28(35)25-9-10-27-26(20-25)21-31-14-5-3-2-4-6-19-34(27)29(36)24-12-15-30-16-13-24/h9-10,12-13,15-16,20,23,31H,2-8,11,14,17-19,21-22H2,1H3,(H,32,35)
InChIKeyCZJSJKMSWAAFBA-UHFFFAOYSA-N
XLogP4.24
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995198
N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995203
N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995173
N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995215
N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995301
2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133072757
N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995356
N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995344
N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995332
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995360
1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
CID 155995543

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995190) is N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CN1CCCC(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)C1.
What is the InChIKey of N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is CZJSJKMSWAAFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-33-18-7-8-23(22-33)11-17-32-28(35)25-9-10-27-26(20-25)21-31-14-5-3-2-4-6-19-34(27)29(36)24-12-15-30-16-13-24/h9-10,12-13,15-16,20,23,31H,2-8,11,14,17-19,21-22H2,1H3,(H,32,35).
What are the key properties of N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).