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

C23H44F2N7O+ — CID 123565594

IUPAC3,3-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
SMILESCC1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2NCC(F)C[N+]23CCCCC3)CC1
InChIInChI=1S/C23H43F2N7O/c1-15-5-7-31(8-6-15)20-17(25)12-28-13-18(20)30-23(33)19(21(26)27)22-29-11-16(24)14-32(22)9-3-2-4-10-32/h15-22,28-29H,2-14,26-27H2,1H3/p+1
InChIKeyGAQFGUNQOLVYAP-UHFFFAOYSA-O
MW472.65 g/mol
LogP-0.36
Rot. Bonds5

About 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

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 (PubChem CID 123565594) has the molecular formula C23H44F2N7O+ and a molecular weight of 472.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID123565594
Molecular FormulaC23H44F2N7O+
Molecular Weight472.65 g/mol
Exact Mass472.36
IUPAC Name3,3-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
SMILESCC1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2NCC(F)C[N+]23CCCCC3)CC1
InChIInChI=1S/C23H43F2N7O/c1-15-5-7-31(8-6-15)20-17(25)12-28-13-18(20)30-23(33)19(21(26)27)22-29-11-16(24)14-32(22)9-3-2-4-10-32/h15-22,28-29H,2-14,26-27H2,1H3/p+1
InChIKeyGAQFGUNQOLVYAP-UHFFFAOYSA-O
XLogP-0.36
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389331
1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 44716393
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
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 155150593
3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150889
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
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462800
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(4,4-difluorocyclohexyl)-6-propan-2-ylpiperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462829
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-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
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 164084883
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 164084884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2NCC(F)C[N+]23CCCCC3)CC1.
What is the InChIKey of 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?
The InChIKey is GAQFGUNQOLVYAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H43F2N7O/c1-15-5-7-31(8-6-15)20-17(25)12-28-13-18(20)30-23(33)19(21(26)27)22-29-11-16(24)14-32(22)9-3-2-4-10-32/h15-22,28-29H,2-14,26-27H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 472.65 g/mol, XLogP of -0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123565594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).