3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

C25H48FN7O — CID 155150627

IUPAC3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCCCCC12CCC(F)CN1C(C(C(=O)NC1CNCCC1N1CCN(C)CC1)C(N)N)C2
InChIInChI=1S/C25H48FN7O/c1-3-4-5-8-25-9-6-18(26)17-33(25)21(15-25)22(23(27)28)24(34)30-19-16-29-10-7-20(19)32-13-11-31(2)12-14-32/h18-23,29H,3-17,27-28H2,1-2H3,(H,30,34)
InChIKeySRUWJROSYUJHGB-UHFFFAOYSA-N
MW481.71 g/mol
LogP0.47
Rot. Bonds9

About 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 155150627) has the molecular formula C25H48FN7O and a molecular weight of 481.71 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID155150627
Molecular FormulaC25H48FN7O
Molecular Weight481.71 g/mol
Exact Mass481.39
IUPAC Name3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCCCCC12CCC(F)CN1C(C(C(=O)NC1CNCCC1N1CCN(C)CC1)C(N)N)C2
InChIInChI=1S/C25H48FN7O/c1-3-4-5-8-25-9-6-18(26)17-33(25)21(15-25)22(23(27)28)24(34)30-19-16-29-10-7-20(19)32-13-11-31(2)12-14-32/h18-23,29H,3-17,27-28H2,1-2H3,(H,30,34)
InChIKeySRUWJROSYUJHGB-UHFFFAOYSA-N
XLogP0.47
TPSA102.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide
CID 123287014
3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123393560
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
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-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 138645160
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 138645782
3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 138646112
3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 148953528
Piperidin-1-yl-[4-piperidin-4-yl-8-(trifluoromethyl)-1-azabicyclo[4.2.0]octan-7-yl]methanone
CID 153334580
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
3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 155150868
[4-[3-[[3,3-Diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium
CID 155150988

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 155150627) is 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is CCCCCC12CCC(F)CN1C(C(C(=O)NC1CNCCC1N1CCN(C)CC1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is SRUWJROSYUJHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48FN7O/c1-3-4-5-8-25-9-6-18(26)17-33(25)21(15-25)22(23(27)28)24(34)30-19-16-29-10-7-20(19)32-13-11-31(2)12-14-32/h18-23,29H,3-17,27-28H2,1-2H3,(H,30,34).
What are the key properties of 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 481.71 g/mol, XLogP of 0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).