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

C27H24N6O3 — CID 3709566

IUPAC6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C27H24N6O3/c1-36-20-9-7-18(8-10-20)11-14-33-24(28)21(26(34)30-17-19-5-4-12-29-16-19)15-22-25(33)31-23-6-2-3-13-32(23)27(22)35/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-24+
InChIKeyUSGZBIAKROQECZ-ZZIIXHQDSA-N
MW480.53 g/mol
LogP2.70
Rot. Bonds7

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

6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3709566) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3709566
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C27H24N6O3/c1-36-20-9-7-18(8-10-20)11-14-33-24(28)21(26(34)30-17-19-5-4-12-29-16-19)15-22-25(33)31-23-6-2-3-13-32(23)27(22)35/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-24+
InChIKeyUSGZBIAKROQECZ-ZZIIXHQDSA-N
XLogP2.70
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3709566) is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCc1ccc(OC)cc1.
What is the InChIKey of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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 USGZBIAKROQECZ-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-36-20-9-7-18(8-10-20)11-14-33-24(28)21(26(34)30-17-19-5-4-12-29-16-19)15-22-25(33)31-23-6-2-3-13-32(23)27(22)35/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-24+.
What are the key properties of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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 480.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(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 3709566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).