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

C22H21N5O3 — CID 1077536

IUPAC7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-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)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIInChI=1S/C22H21N5O3/c23-19-16(21(28)24-13-15-8-5-11-30-15)12-17-20(27(19)14-6-1-2-7-14)25-18-9-3-4-10-26(18)22(17)29/h3-5,8-12,14,23H,1-2,6-7,13H2,(H,24,28)/b23-19+
InChIKeyVOPPBYOHCAKAGC-FCDQGJHFSA-N
MW403.44 g/mol
LogP2.77
Rot. Bonds4

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

7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077536) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1077536
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-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)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIInChI=1S/C22H21N5O3/c23-19-16(21(28)24-13-15-8-5-11-30-15)12-17-20(27(19)14-6-1-2-7-14)25-18-9-3-4-10-26(18)22(17)29/h3-5,8-12,14,23H,1-2,6-7,13H2,(H,24,28)/b23-19+
InChIKeyVOPPBYOHCAKAGC-FCDQGJHFSA-N
XLogP2.77
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-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

2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide
CID 647145
N-Benzyl-1-(2-furylmethyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 661575
1-Furan-2-ylmethyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid phenethyl-amide
CID 1077343
(E)-N-(3-cyano-1-(furan-2-ylmethyl)-10-methyl-5-oxo-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-2(5H)-ylidene)acetamide
CID 2043510
5-Chloro-1-(furan-2-ylmethyl)-2-iminopyridine-3-carboxamide
CID 59151549
2-((furan-2-ylmethyl)amino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 1083179
1-(2-Furylmethyl)-2-imino-N,8-dimethyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 656063
N-(2-Furylmethyl)-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 661238
N,1-Bis(2-furylmethyl)-2-imino-8-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1077328
1-(2-Furylmethyl)-2-imino-8-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1077344
1-Furan-2-ylmethyl-2-imino-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid cyclohexylamide
CID 1077345
2-(Ethylamino)-3-{(Z)-[3-(2-furylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-A]pyrimidin-4-one
CID 1604525

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077536) is 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-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 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-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)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is VOPPBYOHCAKAGC-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H21N5O3/c23-19-16(21(28)24-13-15-8-5-11-30-15)12-17-20(27(19)14-6-1-2-7-14)25-18-9-3-4-10-26(18)22(17)29/h3-5,8-12,14,23H,1-2,6-7,13H2,(H,24,28)/b23-19+.
What are the key properties of 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-N-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1077536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).