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

C21H21N5O4 — CID 3151405

IUPACN-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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)n3cc(C)ccc3nc2n1CCOC
InChIInChI=1S/C21H21N5O4/c1-13-5-6-17-24-19-16(21(28)26(17)12-13)10-15(18(22)25(19)7-9-29-2)20(27)23-11-14-4-3-8-30-14/h3-6,8,10,12,22H,7,9,11H2,1-2H3,(H,23,27)/b22-18+
InChIKeyCITALOZAUFFPCN-RELWKKBWSA-N
MW407.43 g/mol
LogP1.61
Rot. Bonds6

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

N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151405) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151405
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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)n3cc(C)ccc3nc2n1CCOC
InChIInChI=1S/C21H21N5O4/c1-13-5-6-17-24-19-16(21(28)26(17)12-13)10-15(18(22)25(19)7-9-29-2)20(27)23-11-14-4-3-8-30-14/h3-6,8,10,12,22H,7,9,11H2,1-2H3,(H,23,27)/b22-18+
InChIKeyCITALOZAUFFPCN-RELWKKBWSA-N
XLogP1.61
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
1-(2-Furylmethyl)-2-imino-8-methyl-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 1083213
(5Z)-5-({[3-(dimethylamino)propyl]amino}methylidene)-3-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1602851
(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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151405) is N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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)n3cc(C)ccc3nc2n1CCOC.
What is the InChIKey of N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is CITALOZAUFFPCN-RELWKKBWSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-13-5-6-17-24-19-16(21(28)26(17)12-13)10-15(18(22)25(19)7-9-29-2)20(27)23-11-14-4-3-8-30-14/h3-6,8,10,12,22H,7,9,11H2,1-2H3,(H,23,27)/b22-18+.
What are the key properties of N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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 407.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-13-methyl-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 3151405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).