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

C23H29N5O2 — CID 3151513

IUPAC7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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)n3cccc(C)c3nc2n1C(C)CC
InChIInChI=1S/C23H29N5O2/c1-4-15(3)28-19(24)17(22(29)25-16-10-6-5-7-11-16)13-18-21(28)26-20-14(2)9-8-12-27(20)23(18)30/h8-9,12-13,15-16,24H,4-7,10-11H2,1-3H3,(H,25,29)/b24-19+
InChIKeyUEUWOVCPSDEQJZ-LYBHJNIJSA-N
MW407.52 g/mol
LogP3.47
Rot. Bonds4

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

7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151513) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151513
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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)n3cccc(C)c3nc2n1C(C)CC
InChIInChI=1S/C23H29N5O2/c1-4-15(3)28-19(24)17(22(29)25-16-10-6-5-7-11-16)13-18-21(28)26-20-14(2)9-8-12-27(20)23(18)30/h8-9,12-13,15-16,24H,4-7,10-11H2,1-3H3,(H,25,29)/b24-19+
InChIKeyUEUWOVCPSDEQJZ-LYBHJNIJSA-N
XLogP3.47
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151513) is 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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)n3cccc(C)c3nc2n1C(C)CC.
What is the InChIKey of 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is UEUWOVCPSDEQJZ-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-15(3)28-19(24)17(22(29)25-16-10-6-5-7-11-16)13-18-21(28)26-20-14(2)9-8-12-27(20)23(18)30/h8-9,12-13,15-16,24H,4-7,10-11H2,1-3H3,(H,25,29)/b24-19+.
What are the key properties of 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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 407.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-N-cyclohexyl-6-imino-11-methyl-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 3151513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).