N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C22H21N5O4 — CID 4905095

IUPACN-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCn1c(C(=O)Nc2ccc(C(N)=O)cc2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C22H21N5O4/c1-31-12-4-11-26-17(21(29)24-15-8-6-14(7-9-15)19(23)28)13-16-20(26)25-18-5-2-3-10-27(18)22(16)30/h2-3,5-10,13H,4,11-12H2,1H3,(H2,23,28)(H,24,29)
InChIKeyDBYJZAWLTWBZIN-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.04
Rot. Bonds7

About N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4905095) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID4905095
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCn1c(C(=O)Nc2ccc(C(N)=O)cc2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C22H21N5O4/c1-31-12-4-11-26-17(21(29)24-15-8-6-14(7-9-15)19(23)28)13-16-20(26)25-18-5-2-3-10-27(18)22(16)30/h2-3,5-10,13H,4,11-12H2,1H3,(H2,23,28)(H,24,29)
InChIKeyDBYJZAWLTWBZIN-UHFFFAOYSA-N
XLogP2.04
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate
CID 4870550
5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7622522
5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4908777
N-(3-methoxypropyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4189020
N-(4-fluorophenyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3670742
6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4670966
N-[5-cyano-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-nitrobenzamide
CID 2582347
ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate
CID 4904373
N-(2-ethoxyphenyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3671146
6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 146154486
6-benzyl-N-(2-chlorophenyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4903851
ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152437

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4905095) is N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is COCCCn1c(C(=O)Nc2ccc(C(N)=O)cc2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is DBYJZAWLTWBZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-31-12-4-11-26-17(21(29)24-15-8-6-14(7-9-15)19(23)28)13-16-20(26)25-18-5-2-3-10-27(18)22(16)30/h2-3,5-10,13H,4,11-12H2,1H3,(H2,23,28)(H,24,29).
What are the key properties of N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 4905095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).