6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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

C27H29N5O4 — CID 3800865

IUPAC6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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
SMILES[H]/N=c1\c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C27H29N5O4/c1-17-5-3-13-31-24(17)30-25-22(27(31)34)15-21(23(28)32(25)16-20-6-4-14-36-20)26(33)29-12-11-18-7-9-19(35-2)10-8-18/h3,5,7-10,13,15,20,28H,4,6,11-12,14,16H2,1-2H3,(H,29,33)/b28-23+
InChIKeyYELWJEYWIQAULE-WEMUOSSPSA-N
MW487.56 g/mol
LogP2.60
Rot. Bonds7

About 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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

6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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 (PubChem CID 3800865) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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.

Molecular Properties

Compound Name6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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
PubChem CID3800865
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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
SMILES[H]/N=c1\c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C27H29N5O4/c1-17-5-3-13-31-24(17)30-25-22(27(31)34)15-21(23(28)32(25)16-20-6-4-14-36-20)26(33)29-12-11-18-7-9-19(35-2)10-8-18/h3,5,7-10,13,15,20,28H,4,6,11-12,14,16H2,1-2H3,(H,29,33)/b28-23+
InChIKeyYELWJEYWIQAULE-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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?
The IUPAC name of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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 3800865) is 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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.
What is the SMILES notation for 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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?
The canonical SMILES for 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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 is [H]/N=c1\c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1.
What is the InChIKey of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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?
The InChIKey is YELWJEYWIQAULE-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17-5-3-13-31-24(17)30-25-22(27(31)34)15-21(23(28)32(25)16-20-6-4-14-36-20)26(33)29-12-11-18-7-9-19(35-2)10-8-18/h3,5,7-10,13,15,20,28H,4,6,11-12,14,16H2,1-2H3,(H,29,33)/b28-23+.
What are the key properties of 6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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?
6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-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 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-N-[2-(4-methoxyphenyl)ethyl]-11-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 is sourced from PubChem (CID 3800865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).