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

C24H31N5O4 — CID 663780

IUPAC6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-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)ccc3nc2n1CCCOC(C)C
InChIInChI=1S/C24H31N5O4/c1-15(2)32-11-5-9-28-21(25)18(23(30)26-13-17-6-4-10-33-17)12-19-22(28)27-20-8-7-16(3)14-29(20)24(19)31/h7-8,12,14-15,17,25H,4-6,9-11,13H2,1-3H3,(H,26,30)/b25-21+
InChIKeyMNSPARNEGJLODA-NJNXFGOHSA-N
MW453.54 g/mol
LogP2.16
Rot. Bonds8

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

6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 663780) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID663780
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-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)ccc3nc2n1CCCOC(C)C
InChIInChI=1S/C24H31N5O4/c1-15(2)32-11-5-9-28-21(25)18(23(30)26-13-17-6-4-10-33-17)12-19-22(28)27-20-8-7-16(3)14-29(20)24(19)31/h7-8,12,14-15,17,25H,4-6,9-11,13H2,1-3H3,(H,26,30)/b25-21+
InChIKeyMNSPARNEGJLODA-NJNXFGOHSA-N
XLogP2.16
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-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-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 663780) is 6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-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-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-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-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-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)ccc3nc2n1CCCOC(C)C.
What is the InChIKey of 6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is MNSPARNEGJLODA-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-15(2)32-11-5-9-28-21(25)18(23(30)26-13-17-6-4-10-33-17)12-19-22(28)27-20-8-7-16(3)14-29(20)24(19)31/h7-8,12,14-15,17,25H,4-6,9-11,13H2,1-3H3,(H,26,30)/b25-21+.
What are the key properties of 6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 663780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).