3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

C25H49ClFN7O — CID 138644970

IUPAC3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCCC[C@]1(C)CCC(F)CNC(C(C(=O)NC2CNCC(Cl)C2N2CCN(C)CC2)C(N)N)C1
InChIInChI=1S/C25H49ClFN7O/c1-4-5-7-25(2)8-6-17(27)14-31-19(13-25)21(23(28)29)24(35)32-20-16-30-15-18(26)22(20)34-11-9-33(3)10-12-34/h17-23,30-31H,4-16,28-29H2,1-3H3,(H,32,35)/t17?,18?,19?,20?,21?,22?,25-/m1/s1
InChIKeyFQUIRIMQGWDUQT-QLKOWSNDSA-N
MW518.17 g/mol
LogP0.83
Rot. Bonds8

About 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 138644970) has the molecular formula C25H49ClFN7O and a molecular weight of 518.17 g/mol. Its IUPAC name is 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID138644970
Molecular FormulaC25H49ClFN7O
Molecular Weight518.17 g/mol
Exact Mass517.37
IUPAC Name3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCCC[C@]1(C)CCC(F)CNC(C(C(=O)NC2CNCC(Cl)C2N2CCN(C)CC2)C(N)N)C1
InChIInChI=1S/C25H49ClFN7O/c1-4-5-7-25(2)8-6-17(27)14-31-19(13-25)21(23(28)29)24(35)32-20-16-30-15-18(26)22(20)34-11-9-33(3)10-12-34/h17-23,30-31H,4-16,28-29H2,1-3H3,(H,32,35)/t17?,18?,19?,20?,21?,22?,25-/m1/s1
InChIKeyFQUIRIMQGWDUQT-QLKOWSNDSA-N
XLogP0.83
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.17
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 138644970) is 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is CCCC[C@]1(C)CCC(F)CNC(C(C(=O)NC2CNCC(Cl)C2N2CCN(C)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is FQUIRIMQGWDUQT-QLKOWSNDSA-N. The full InChI is InChI=1S/C25H49ClFN7O/c1-4-5-7-25(2)8-6-17(27)14-31-19(13-25)21(23(28)29)24(35)32-20-16-30-15-18(26)22(20)34-11-9-33(3)10-12-34/h17-23,30-31H,4-16,28-29H2,1-3H3,(H,32,35)/t17?,18?,19?,20?,21?,22?,25-/m1/s1.
What are the key properties of 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 518.17 g/mol, XLogP of 0.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138644970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).