3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide

C29H52F2N9O2+ — CID 123912958

IUPAC3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(N3CCC3)C2)CC1)C1NCC(F)C[N+]12CCCCC2
InChIInChI=1S/C29H51F2N9O2/c30-20-13-35-27(40(18-20)11-2-1-3-12-40)24(26(32)33)28(41)36-23-15-34-14-22(31)25(23)38-9-5-19(6-10-38)29(42)39-16-21(17-39)37-7-4-8-37/h19-27,34-35H,1-18,32-33H2/p+1
InChIKeyHJUQPYACPSJQKS-UHFFFAOYSA-O
MW596.79 g/mol
LogP-1.46
Rot. Bonds7

About 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide

3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide (PubChem CID 123912958) has the molecular formula C29H52F2N9O2+ and a molecular weight of 596.79 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
PubChem CID123912958
Molecular FormulaC29H52F2N9O2+
Molecular Weight596.79 g/mol
Exact Mass596.42
IUPAC Name3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(N3CCC3)C2)CC1)C1NCC(F)C[N+]12CCCCC2
InChIInChI=1S/C29H51F2N9O2/c30-20-13-35-27(40(18-20)11-2-1-3-12-40)24(26(32)33)28(41)36-23-15-34-14-22(31)25(23)38-9-5-19(6-10-38)29(42)39-16-21(17-39)37-7-4-8-37/h19-27,34-35H,1-18,32-33H2/p+1
InChIKeyHJUQPYACPSJQKS-UHFFFAOYSA-O
XLogP-1.46
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.79
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-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

Related Compounds

3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 123390858
3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(4-methylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123565594
3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide
CID 155150617
(2R)-3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide
CID 156281005
3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302460
1-[3-[[3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]-N-(oxetan-3-yl)piperidine-4-carboxamide
CID 156302594
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 163858804
3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 163980335
3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
CID 163981507

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide (CID 123912958) is 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(N3CCC3)C2)CC1)C1NCC(F)C[N+]12CCCCC2.
What is the InChIKey of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?
The InChIKey is HJUQPYACPSJQKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H51F2N9O2/c30-20-13-35-27(40(18-20)11-2-1-3-12-40)24(26(32)33)28(41)36-23-15-34-14-22(31)25(23)38-9-5-19(6-10-38)29(42)39-16-21(17-39)37-7-4-8-37/h19-27,34-35H,1-18,32-33H2/p+1.
What are the key properties of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?
3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide has a molecular weight of 596.79 g/mol, XLogP of -1.46, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide is sourced from PubChem (CID 123912958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).