N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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

C27H25N5O5 — CID 3821495

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C27H25N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-11-29-26(33)19-15-20-25(30-23-7-3-4-12-31(23)27(20)34)32(24(19)28)16-18-6-5-13-37-18/h3-9,12-15,28H,10-11,16H2,1-2H3,(H,29,33)/b28-24+
InChIKeyJNUCGPPRDMQTAR-ZZIIXHQDSA-N
MW499.53 g/mol
LogP2.76
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 3821495) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 CID3821495
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C27H25N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-11-29-26(33)19-15-20-25(30-23-7-3-4-12-31(23)27(20)34)32(24(19)28)16-18-6-5-13-37-18/h3-9,12-15,28H,10-11,16H2,1-2H3,(H,29,33)/b28-24+
InChIKeyJNUCGPPRDMQTAR-ZZIIXHQDSA-N
XLogP2.76
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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
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
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
N-(2-Furylmethyl)-2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 2927610
7-[(furan-2-yl)methyl]-6-imino-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151303
7-[(furan-2-yl)methyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151304
2-Imino-1-(4-methyl-benzyl)-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide
CID 644735
7-benzyl-N-[(furan-2-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 661087
2-azanylidene-N-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-10-methyl-5-oxidanylidene-dipyrido[3,4-c:1'',2''-f]pyrimidine-3-carboxamide
CID 664210

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 3821495) is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 JNUCGPPRDMQTAR-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-11-29-26(33)19-15-20-25(30-23-7-3-4-12-31(23)27(20)34)32(24(19)28)16-18-6-5-13-37-18/h3-9,12-15,28H,10-11,16H2,1-2H3,(H,29,33)/b28-24+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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?
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 499.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(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 3821495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).