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

C25H27N5O2 — CID 18822253

IUPAC6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-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)NCCCCC)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIInChI=1S/C25H27N5O2/c1-2-3-8-14-27-24(31)19-17-20-23(28-21-12-7-9-15-29(21)25(20)32)30(22(19)26)16-13-18-10-5-4-6-11-18/h4-7,9-12,15,17,26H,2-3,8,13-14,16H2,1H3,(H,27,31)/b26-22+
InChIKeyQRCKKWAOPBXNJC-XTCLZLMSSA-N
MW429.52 g/mol
LogP3.29
Rot. Bonds8

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

6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822253) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID18822253
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-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)NCCCCC)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIInChI=1S/C25H27N5O2/c1-2-3-8-14-27-24(31)19-17-20-23(28-21-12-7-9-15-29(21)25(20)32)30(22(19)26)16-13-18-10-5-4-6-11-18/h4-7,9-12,15,17,26H,2-3,8,13-14,16H2,1H3,(H,27,31)/b26-22+
InChIKeyQRCKKWAOPBXNJC-XTCLZLMSSA-N
XLogP3.29
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-imino-7-methyl-N-octyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822315
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
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-2-oxo-N-pentyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822337
7-hexyl-6-imino-N-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3368681
N-butyl-6-imino-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822336
N-[(4-fluorophenyl)methyl]-6-imino-7-octyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5095180
N-benzyl-7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077473
N-ethyl-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5065713
6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3836003
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822547
7-butyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98149019

Frequently Asked Questions

What is the IUPAC name of 6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-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-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822253) is 6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-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-2-oxo-N-pentyl-7-(2-phenylethyl)-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-2-oxo-N-pentyl-7-(2-phenylethyl)-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)NCCCCC)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1.
What is the InChIKey of 6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is QRCKKWAOPBXNJC-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-3-8-14-27-24(31)19-17-20-23(28-21-12-7-9-15-29(21)25(20)32)30(22(19)26)16-13-18-10-5-4-6-11-18/h4-7,9-12,15,17,26H,2-3,8,13-14,16H2,1H3,(H,27,31)/b26-22+.
What are the key properties of 6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-2-oxo-N-pentyl-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18822253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).