3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide

C29H28FN7O3 — CID 140691948

IUPAC3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1c(F)cncc1C1CCC1)c1ccnc2c1n1cc(C)nc1n2Cc1ccc(OC)cc1OC
InChIInChI=1S/C29H28FN7O3/c1-16-14-36-25-20(26(31)35-28(38)24-21(17-5-4-6-17)12-32-13-22(24)30)9-10-33-27(25)37(29(36)34-16)15-18-7-8-19(39-2)11-23(18)40-3/h7-14,17H,4-6,15H2,1-3H3,(H2,31,35,38)
InChIKeyUCYQAWVMCLWQBS-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.61
Rot. Bonds7

About 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide

3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide (PubChem CID 140691948) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide
PubChem CID140691948
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Name3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1c(F)cncc1C1CCC1)c1ccnc2c1n1cc(C)nc1n2Cc1ccc(OC)cc1OC
InChIInChI=1S/C29H28FN7O3/c1-16-14-36-25-20(26(31)35-28(38)24-21(17-5-4-6-17)12-32-13-22(24)30)9-10-33-27(25)37(29(36)34-16)15-18-7-8-19(39-2)11-23(18)40-3/h7-14,17H,4-6,15H2,1-3H3,(H2,31,35,38)
InChIKeyUCYQAWVMCLWQBS-UHFFFAOYSA-N
XLogP4.61
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide?
The IUPAC name of 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide (CID 140691948) is 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide is [H]/N=C(\NC(=O)c1c(F)cncc1C1CCC1)c1ccnc2c1n1cc(C)nc1n2Cc1ccc(OC)cc1OC.
What is the InChIKey of 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide?
The InChIKey is UCYQAWVMCLWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-16-14-36-25-20(26(31)35-28(38)24-21(17-5-4-6-17)12-32-13-22(24)30)9-10-33-27(25)37(29(36)34-16)15-18-7-8-19(39-2)11-23(18)40-3/h7-14,17H,4-6,15H2,1-3H3,(H2,31,35,38).
What are the key properties of 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide?
3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-12-carboximidoyl]-5-fluoropyridine-4-carboxamide is sourced from PubChem (CID 140691948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).