3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide

C33H60ClFN8O2 — CID 123308794

IUPAC3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide
SMILESCCN1CC(F)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(Cl)C1N1CCC(C(=O)N2CCN3CCC2C3)CC1)C(N)N
InChIInChI=1S/C33H60ClFN8O2/c1-4-33(3)11-6-7-23(35)20-41(5-2)27(17-33)28(30(36)37)31(44)39-26-19-38-18-25(34)29(26)42-13-8-22(9-14-42)32(45)43-16-15-40-12-10-24(43)21-40/h22-30,38H,4-21,36-37H2,1-3H3,(H,39,44)
InChIKeyIPHLCGXEXWLBBF-UHFFFAOYSA-N
MW655.35 g/mol
LogP1.56
Rot. Bonds8

About 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide

3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide (PubChem CID 123308794) has the molecular formula C33H60ClFN8O2 and a molecular weight of 655.35 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide
PubChem CID123308794
Molecular FormulaC33H60ClFN8O2
Molecular Weight655.35 g/mol
Exact Mass654.45
IUPAC Name3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide
SMILESCCN1CC(F)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(Cl)C1N1CCC(C(=O)N2CCN3CCC2C3)CC1)C(N)N
InChIInChI=1S/C33H60ClFN8O2/c1-4-33(3)11-6-7-23(35)20-41(5-2)27(17-33)28(30(36)37)31(44)39-26-19-38-18-25(34)29(26)42-13-8-22(9-14-42)32(45)43-16-15-40-12-10-24(43)21-40/h22-30,38H,4-21,36-37H2,1-3H3,(H,39,44)
InChIKeyIPHLCGXEXWLBBF-UHFFFAOYSA-N
XLogP1.56
TPSA123.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.35
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide with MolForge

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Related Compounds

9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
CID 123360503
3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123399706
3,3-diamino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
CID 124005863
8-amino-N-[(5R)-5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-6-pentan-3-ylpiperidin-3-yl]-4-fluorospiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
CID 138645401
3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methylazocan-2-yl)propanamide
CID 138645427
3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 156281038
2-(diaminomethyl)-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoro-6-hexan-3-ylpiperidin-3-yl]-3-(2-fluoropentylamino)octanamide
CID 156281164
3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
CID 156302603
N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,2-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)propanamide
CID 123457035

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide (CID 123308794) is 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide is CCN1CC(F)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(Cl)C1N1CCC(C(=O)N2CCN3CCC2C3)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide?
The InChIKey is IPHLCGXEXWLBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60ClFN8O2/c1-4-33(3)11-6-7-23(35)20-41(5-2)27(17-33)28(30(36)37)31(44)39-26-19-38-18-25(34)29(26)42-13-8-22(9-14-42)32(45)43-16-15-40-12-10-24(43)21-40/h22-30,38H,4-21,36-37H2,1-3H3,(H,39,44).
What are the key properties of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide?
3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide has a molecular weight of 655.35 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide is sourced from PubChem (CID 123308794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).