3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

C24H45FN6O — CID 155150580

IUPAC3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
SMILESCN1CCC(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCC3)CCC(F)CN2)CC1
InChIInChI=1S/C24H45FN6O/c1-31-11-5-16(6-12-31)18-4-10-28-15-20(18)30-23(32)21(22(26)27)19-13-24(7-2-8-24)9-3-17(25)14-29-19/h16-22,28-29H,2-15,26-27H2,1H3,(H,30,32)
InChIKeyKJEWWXGDCDNZHR-UHFFFAOYSA-N
MW452.66 g/mol
LogP0.93
Rot. Bonds5

About 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide (PubChem CID 155150580) has the molecular formula C24H45FN6O and a molecular weight of 452.66 g/mol. Its IUPAC name is 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
PubChem CID155150580
Molecular FormulaC24H45FN6O
Molecular Weight452.66 g/mol
Exact Mass452.36
IUPAC Name3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
SMILESCN1CCC(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCC3)CCC(F)CN2)CC1
InChIInChI=1S/C24H45FN6O/c1-31-11-5-16(6-12-31)18-4-10-28-15-20(18)30-23(32)21(22(26)27)19-13-24(7-2-8-24)9-3-17(25)14-29-19/h16-22,28-29H,2-15,26-27H2,1H3,(H,30,32)
InChIKeyKJEWWXGDCDNZHR-UHFFFAOYSA-N
XLogP0.93
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123222548
N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123512934
N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123560181
3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123631211
3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
CID 123804177
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321529
3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 134321595
N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide
CID 134321622
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 134321832
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 134321879
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321935
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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide (CID 155150580) is 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide is CN1CCC(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCC3)CCC(F)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?
The InChIKey is KJEWWXGDCDNZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45FN6O/c1-31-11-5-16(6-12-31)18-4-10-28-15-20(18)30-23(32)21(22(26)27)19-13-24(7-2-8-24)9-3-17(25)14-29-19/h16-22,28-29H,2-15,26-27H2,1H3,(H,30,32).
What are the key properties of 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide has a molecular weight of 452.66 g/mol, XLogP of 0.93, 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-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).