3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

C25H47FN7O+ — CID 163480861

IUPAC3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCCCC1(C)CCC(F)C=[N+]=C(C(C(=O)NC2CNCCC2N2CCN(C)CC2)C(N)N)C1
InChIInChI=1S/C25H46FN7O/c1-4-5-8-25(2)9-6-18(26)16-30-19(15-25)22(23(27)28)24(34)31-20-17-29-10-7-21(20)33-13-11-32(3)12-14-33/h16,18,20-23,29H,4-15,17,27-28H2,1-3H3/p+1
InChIKeyVNMFIHQSPALZPU-UHFFFAOYSA-O
MW480.70 g/mol
LogP0.24
Rot. Bonds8

About 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 163480861) has the molecular formula C25H47FN7O+ and a molecular weight of 480.70 g/mol. Its IUPAC name is 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID163480861
Molecular FormulaC25H47FN7O+
Molecular Weight480.70 g/mol
Exact Mass480.38
IUPAC Name3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCCCC1(C)CCC(F)C=[N+]=C(C(C(=O)NC2CNCCC2N2CCN(C)CC2)C(N)N)C1
InChIInChI=1S/C25H46FN7O/c1-4-5-8-25(2)9-6-18(26)16-30-19(15-25)22(23(27)28)24(34)31-20-17-29-10-7-21(20)33-13-11-32(3)12-14-33/h16,18,20-23,29H,4-15,17,27-28H2,1-3H3/p+1
InChIKeyVNMFIHQSPALZPU-UHFFFAOYSA-O
XLogP0.24
TPSA113.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 163480861) is 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is CCCCC1(C)CCC(F)C=[N+]=C(C(C(=O)NC2CNCCC2N2CCN(C)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is VNMFIHQSPALZPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H46FN7O/c1-4-5-8-25(2)9-6-18(26)16-30-19(15-25)22(23(27)28)24(34)31-20-17-29-10-7-21(20)33-13-11-32(3)12-14-33/h16,18,20-23,29H,4-15,17,27-28H2,1-3H3/p+1.
What are the key properties of 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 480.70 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-butyl-7-fluoro-4-methyl-1-azoniacycloocta-1,8-dien-2-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 163480861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).