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

C22H22N6O2 — CID 664432

IUPAC6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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)NC(C)C)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccncc1
InChIInChI=1S/C22H22N6O2/c1-13(2)25-21(29)16-11-17-20(26-19-14(3)5-4-10-27(19)22(17)30)28(18(16)23)12-15-6-8-24-9-7-15/h4-11,13,23H,12H2,1-3H3,(H,25,29)/b23-18+
InChIKeyHKZHFCQAUFSCMS-PTGBLXJZSA-N
MW402.46 g/mol
LogP2.02
Rot. Bonds4

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

6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 664432) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID664432
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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)NC(C)C)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccncc1
InChIInChI=1S/C22H22N6O2/c1-13(2)25-21(29)16-11-17-20(26-19-14(3)5-4-10-27(19)22(17)30)28(18(16)23)12-15-6-8-24-9-7-15/h4-11,13,23H,12H2,1-3H3,(H,25,29)/b23-18+
InChIKeyHKZHFCQAUFSCMS-PTGBLXJZSA-N
XLogP2.02
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 664432) is 6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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)NC(C)C)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccncc1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is HKZHFCQAUFSCMS-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13(2)25-21(29)16-11-17-20(26-19-14(3)5-4-10-27(19)22(17)30)28(18(16)23)12-15-6-8-24-9-7-15/h4-11,13,23H,12H2,1-3H3,(H,25,29)/b23-18+.
What are the key properties of 6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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 402.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-N-propan-2-yl-7-(pyridin-4-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 664432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).