N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide

C25H48FN7O — CID 155150670

IUPACN-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide
SMILESCCC(F)CNC(C=C(C)C)C(C(=O)NC1CNCC(C2CC2)C1N1CCN(C)CC1)C(N)N
InChIInChI=1S/C25H48FN7O/c1-5-18(26)13-30-20(12-16(2)3)22(24(27)28)25(34)31-21-15-29-14-19(17-6-7-17)23(21)33-10-8-32(4)9-11-33/h12,17-24,29-30H,5-11,13-15,27-28H2,1-4H3,(H,31,34)
InChIKeyFZTXEBDMTIFZCZ-UHFFFAOYSA-N
MW481.71 g/mol
LogP0.25
Rot. Bonds11

About N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide

N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide (PubChem CID 155150670) has the molecular formula C25H48FN7O and a molecular weight of 481.71 g/mol. Its IUPAC name is N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide.

Molecular Properties

Compound NameN-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide
PubChem CID155150670
Molecular FormulaC25H48FN7O
Molecular Weight481.71 g/mol
Exact Mass481.39
IUPAC NameN-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide
SMILESCCC(F)CNC(C=C(C)C)C(C(=O)NC1CNCC(C2CC2)C1N1CCN(C)CC1)C(N)N
InChIInChI=1S/C25H48FN7O/c1-5-18(26)13-30-20(12-16(2)3)22(24(27)28)25(34)31-21-15-29-14-19(17-6-7-17)23(21)33-10-8-32(4)9-11-33/h12,17-24,29-30H,5-11,13-15,27-28H2,1-4H3,(H,31,34)
InChIKeyFZTXEBDMTIFZCZ-UHFFFAOYSA-N
XLogP0.25
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide?
The IUPAC name of N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide (CID 155150670) is N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide.
What is the SMILES notation for N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide?
The canonical SMILES for N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide is CCC(F)CNC(C=C(C)C)C(C(=O)NC1CNCC(C2CC2)C1N1CCN(C)CC1)C(N)N.
What is the InChIKey of N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide?
The InChIKey is FZTXEBDMTIFZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48FN7O/c1-5-18(26)13-30-20(12-16(2)3)22(24(27)28)25(34)31-21-15-29-14-19(17-6-7-17)23(21)33-10-8-32(4)9-11-33/h12,17-24,29-30H,5-11,13-15,27-28H2,1-4H3,(H,31,34).
What are the key properties of N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide?
N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide has a molecular weight of 481.71 g/mol, XLogP of 0.25, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-5-methylhex-4-enamide is sourced from PubChem (CID 155150670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).