6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C26H22N6O3 — CID 663246

IUPAC6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIInChI=1S/C26H22N6O3/c1-35-19-9-7-17(8-10-19)15-29-25(33)20-13-21-24(30-22-6-2-3-12-31(22)26(21)34)32(23(20)27)16-18-5-4-11-28-14-18/h2-14,27H,15-16H2,1H3,(H,29,33)/b27-23+
InChIKeyNHILPUIUUHRSGD-SLEBQGDGSA-N
MW466.50 g/mol
LogP2.51
Rot. Bonds6

About 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 663246) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID663246
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIInChI=1S/C26H22N6O3/c1-35-19-9-7-17(8-10-19)15-29-25(33)20-13-21-24(30-22-6-2-3-12-31(22)26(21)34)32(23(20)27)16-18-5-4-11-28-14-18/h2-14,27H,15-16H2,1H3,(H,29,33)/b27-23+
InChIKeyNHILPUIUUHRSGD-SLEBQGDGSA-N
XLogP2.51
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxybenzyl)-N'-(pyridin-3-ylmethyl)ethanediamide
CID 3113974
N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 2303641
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(pyridin-2-yl)prop-2-enamide
CID 948752
(E)-3-(4-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 24241463
6-(4-methoxybenzylamino)-N-(2-aminophenyl)nicotinamide
CID 9968179
3-Methoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557494
(E)-5,5-bis(4-methoxyphenyl)-N-[4-(3-pyridinyl) butyl]-2,4-pentadienamide
CID 14347337
5-(4-Methoxy-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347403
5-(4-Methoxy-phenyl)-hexa-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347405
5-(4-Methoxy-phenyl)-hepta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347407
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-N-(4-methoxybenzyl)-2-methylpiperazine-1-carboxamide
CID 16662875
N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide
CID 71061750

Frequently Asked Questions

What is the IUPAC name of 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 663246) is 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1.
What is the InChIKey of 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is NHILPUIUUHRSGD-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-35-19-9-7-17(8-10-19)15-29-25(33)20-13-21-24(30-22-6-2-3-12-31(22)26(21)34)32(23(20)27)16-18-5-4-11-28-14-18/h2-14,27H,15-16H2,1H3,(H,29,33)/b27-23+.
What are the key properties of 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 663246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).