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

C22H27N5O3 — CID 3151460

IUPACN-cyclohexyl-6-imino-7-(3-methoxypropyl)-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)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C22H27N5O3/c1-30-13-7-12-27-19(23)16(21(28)24-15-8-3-2-4-9-15)14-17-20(27)25-18-10-5-6-11-26(18)22(17)29/h5-6,10-11,14-15,23H,2-4,7-9,12-13H2,1H3,(H,24,28)/b23-19+
InChIKeyVEQNNVQWCPXZSE-FCDQGJHFSA-N
MW409.49 g/mol
LogP2.23
Rot. Bonds6

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

N-cyclohexyl-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151460) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-cyclohexyl-6-imino-7-(3-methoxypropyl)-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-cyclohexyl-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151460
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-cyclohexyl-6-imino-7-(3-methoxypropyl)-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)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C22H27N5O3/c1-30-13-7-12-27-19(23)16(21(28)24-15-8-3-2-4-9-15)14-17-20(27)25-18-10-5-6-11-26(18)22(17)29/h5-6,10-11,14-15,23H,2-4,7-9,12-13H2,1H3,(H,24,28)/b23-19+
InChIKeyVEQNNVQWCPXZSE-FCDQGJHFSA-N
XLogP2.23
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-cyclohexyl-6-imino-7-(3-methoxypropyl)-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-cyclohexyl-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151460) is N-cyclohexyl-6-imino-7-(3-methoxypropyl)-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-cyclohexyl-6-imino-7-(3-methoxypropyl)-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-cyclohexyl-6-imino-7-(3-methoxypropyl)-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)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CCCOC.
What is the InChIKey of N-cyclohexyl-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is VEQNNVQWCPXZSE-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-30-13-7-12-27-19(23)16(21(28)24-15-8-3-2-4-9-15)14-17-20(27)25-18-10-5-6-11-26(18)22(17)29/h5-6,10-11,14-15,23H,2-4,7-9,12-13H2,1H3,(H,24,28)/b23-19+.
What are the key properties of N-cyclohexyl-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-cyclohexyl-6-imino-7-(3-methoxypropyl)-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 409.49 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-imino-7-(3-methoxypropyl)-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 3151460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).