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

C27H24N6O2 — CID 3364796

IUPAC6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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)NCCc2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccncc1
InChIInChI=1S/C27H24N6O2/c1-18-7-8-23-31-25-22(27(35)32(23)16-18)15-21(24(28)33(25)17-20-9-12-29-13-10-20)26(34)30-14-11-19-5-3-2-4-6-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-24+
InChIKeyVDEPOMWWVDVUPN-ZZIIXHQDSA-N
MW464.53 g/mol
LogP2.85
Rot. Bonds6

About 6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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-13-methyl-2-oxo-N-(2-phenylethyl)-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 3364796) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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-13-methyl-2-oxo-N-(2-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3364796
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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)NCCc2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccncc1
InChIInChI=1S/C27H24N6O2/c1-18-7-8-23-31-25-22(27(35)32(23)16-18)15-21(24(28)33(25)17-20-9-12-29-13-10-20)26(34)30-14-11-19-5-3-2-4-6-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-24+
InChIKeyVDEPOMWWVDVUPN-ZZIIXHQDSA-N
XLogP2.85
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.85
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

6-imino-13-methyl-2-oxo-N-(1-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364032
ethyl 7-benzyl-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 989075
N-benzyl-6-imino-7-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151408
6-imino-2-oxo-N-pentyl-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822408
6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364807
6-imino-7-(2-methoxyethyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151417
7-ethyl-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151354
7-hexyl-6-imino-13-methyl-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 3372116
6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364809
7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 139582404
7-butyl-6-imino-N-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3371335
6-imino-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1032982

Frequently Asked Questions

What is the IUPAC name of 6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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-13-methyl-2-oxo-N-(2-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3364796) is 6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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-13-methyl-2-oxo-N-(2-phenylethyl)-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-13-methyl-2-oxo-N-(2-phenylethyl)-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)NCCc2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccncc1.
What is the InChIKey of 6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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 VDEPOMWWVDVUPN-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-18-7-8-23-31-25-22(27(35)32(23)16-18)15-21(24(28)33(25)17-20-9-12-29-13-10-20)26(34)30-14-11-19-5-3-2-4-6-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-24+.
What are the key properties of 6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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-13-methyl-2-oxo-N-(2-phenylethyl)-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 464.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-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 3364796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).