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

C27H29N5O4 — CID 5109926

IUPAC6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C27H29N5O4/c1-17-5-3-12-32-24(17)30-25-22(27(32)34)15-21(26(33)29-16-20-6-4-14-36-20)23(28)31(25)13-11-18-7-9-19(35-2)10-8-18/h3,5,7-10,12,15,20,28H,4,6,11,13-14,16H2,1-2H3,(H,29,33)/b28-23+
InChIKeyHTTMFXKOIKANNW-WEMUOSSPSA-N
MW487.56 g/mol
LogP2.60
Rot. Bonds7

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

6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 5109926) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID5109926
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C27H29N5O4/c1-17-5-3-12-32-24(17)30-25-22(27(32)34)15-21(26(33)29-16-20-6-4-14-36-20)23(28)31(25)13-11-18-7-9-19(35-2)10-8-18/h3,5,7-10,12,15,20,28H,4,6,11,13-14,16H2,1-2H3,(H,29,33)/b28-23+
InChIKeyHTTMFXKOIKANNW-WEMUOSSPSA-N
XLogP2.60
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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

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6-imino-N-[(4-methoxyphenyl)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 662425
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
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6-imino-7-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 664239
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N-cyclohexyl-6-imino-7-[(4-methoxyphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3469750
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N-cyclohexyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 5109926) is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1.
What is the InChIKey of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is HTTMFXKOIKANNW-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17-5-3-12-32-24(17)30-25-22(27(32)34)15-21(26(33)29-16-20-6-4-14-36-20)23(28)31(25)13-11-18-7-9-19(35-2)10-8-18/h3,5,7-10,12,15,20,28H,4,6,11,13-14,16H2,1-2H3,(H,29,33)/b28-23+.
What are the key properties of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 5109926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).