7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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

About 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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

7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 3520797) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 Name	7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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	3520797
Molecular Formula	C27H29N5O5
Molecular Weight	503.56 g/mol
Exact Mass	503.22
IUPAC Name	7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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)n3ccccc3nc2n1CCc1ccc(OC)c(OC)c1
InChI	InChI=1S/C27H29N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-12-32-24(28)19(26(33)29-16-18-6-5-13-37-18)15-20-25(32)30-23-7-3-4-11-31(23)27(20)34/h3-4,7-9,11,14-15,18,28H,5-6,10,12-13,16H2,1-2H3,(H,29,33)/b28-24+
InChIKey	VCUREEAPHUKHRP-ZZIIXHQDSA-N
XLogP	2.30
TPSA	119.94 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 3520797) is 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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)n3ccccc3nc2n1CCc1ccc(OC)c(OC)c1.

What is the InChIKey of 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 VCUREEAPHUKHRP-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-12-32-24(28)19(26(33)29-16-18-6-5-13-37-18)15-20-25(32)30-23-7-3-4-11-31(23)27(20)34/h3-4,7-9,11,14-15,18,28H,5-6,10,12-13,16H2,1-2H3,(H,29,33)/b28-24+.

What are the key properties of 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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?

7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 503.56 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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 3520797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).