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

C24H22ClN5O3 — CID 98174912

IUPACN-[(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
SMILES[H]/N=c1\c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C24H22ClN5O3/c25-19-8-2-1-6-15(19)13-27-23(31)17-12-18-22(28-20-9-3-4-10-29(20)24(18)32)30(21(17)26)14-16-7-5-11-33-16/h1-4,6,8-10,12,16,26H,5,7,11,13-14H2,(H,27,31)/b26-21+/t16-/m0/s1
InChIKeyVZWDLADTSKJXFR-RBYZGFTMSA-N
MW463.93 g/mol
LogP2.89
Rot. Bonds5

About 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

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 (PubChem CID 98174912) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID98174912
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC NameN-[(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
SMILES[H]/N=c1\c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C24H22ClN5O3/c25-19-8-2-1-6-15(19)13-27-23(31)17-12-18-22(28-20-9-3-4-10-29(20)24(18)32)30(21(17)26)14-16-7-5-11-33-16/h1-4,6,8-10,12,16,26H,5,7,11,13-14H2,(H,27,31)/b26-21+/t16-/m0/s1
InChIKeyVZWDLADTSKJXFR-RBYZGFTMSA-N
XLogP2.89
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.89
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-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-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-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
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
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
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-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[[(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-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
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-(furan-2-ylmethyl)-6-imino-11-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 1077361
6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 92520456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1\c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is VZWDLADTSKJXFR-RBYZGFTMSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-19-8-2-1-6-15(19)13-27-23(31)17-12-18-22(28-20-9-3-4-10-29(20)24(18)32)30(21(17)26)14-16-7-5-11-33-16/h1-4,6,8-10,12,16,26H,5,7,11,13-14H2,(H,27,31)/b26-21+/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.93 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98174912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).