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

C25H25N5O4 — CID 98162457

IUPAC6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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)n3ccccc3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)14-27-24(31)19-13-20-23(28-21-6-2-3-11-29(21)25(20)32)30(22(19)26)15-18-5-4-12-34-18/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/b26-22+/t18-/m0/s1
InChIKeyDGPGMTUZDMCBRQ-VKWSUVGGSA-N
MW459.51 g/mol
LogP2.25
Rot. Bonds6

About 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 98162457) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID98162457
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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)n3ccccc3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)14-27-24(31)19-13-20-23(28-21-6-2-3-11-29(21)25(20)32)30(22(19)26)15-18-5-4-12-34-18/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/b26-22+/t18-/m0/s1
InChIKeyDGPGMTUZDMCBRQ-VKWSUVGGSA-N
XLogP2.25
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide with MolForge

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Related Compounds

6-imino-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98136839
6-imino-N-[(4-methylphenyl)methyl]-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 662285
6-imino-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6554866
6-imino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077367
N-[(2-chlorophenyl)methyl]-6-imino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98174912
6-imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151307
N-[(4-fluorophenyl)methyl]-6-imino-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98171713
N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3813742
6-imino-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077424
6-imino-11-methyl-2-oxo-N,7-bis(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151316
6-imino-11-methyl-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6549437
6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 2928031

Frequently Asked Questions

What is the IUPAC name of 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 98162457) is 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-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)n3ccccc3nc2n1C[C@@H]1CCCO1.
What is the InChIKey of 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is DGPGMTUZDMCBRQ-VKWSUVGGSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)14-27-24(31)19-13-20-23(28-21-6-2-3-11-29(21)25(20)32)30(22(19)26)15-18-5-4-12-34-18/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/b26-22+/t18-/m0/s1.
What are the key properties of 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.25, 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-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 98162457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).