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

C31H56ClFN8O2 — CID 138645427

IUPAC3,3-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
SMILESCCC1(C)CCC(F)CNC(C(C(=O)NC2CNCC(Cl)C2N2CCC(C(=O)N3CCN4CCC3CC4)CC2)C(N)N)C1
InChIInChI=1S/C31H56ClFN8O2/c1-3-31(2)9-4-21(33)17-37-24(16-31)26(28(34)35)29(42)38-25-19-36-18-23(32)27(25)40-12-5-20(6-13-40)30(43)41-15-14-39-10-7-22(41)8-11-39/h20-28,36-37H,3-19,34-35H2,1-2H3,(H,38,42)
InChIKeyYZWKNLNHXYAQKN-UHFFFAOYSA-N
MW627.29 g/mol
LogP0.83
Rot. Bonds7

About 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

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 (PubChem CID 138645427) has the molecular formula C31H56ClFN8O2 and a molecular weight of 627.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID138645427
Molecular FormulaC31H56ClFN8O2
Molecular Weight627.29 g/mol
Exact Mass626.42
IUPAC Name3,3-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
SMILESCCC1(C)CCC(F)CNC(C(C(=O)NC2CNCC(Cl)C2N2CCC(C(=O)N3CCN4CCC3CC4)CC2)C(N)N)C1
InChIInChI=1S/C31H56ClFN8O2/c1-3-31(2)9-4-21(33)17-37-24(16-31)26(28(34)35)29(42)38-25-19-36-18-23(32)27(25)40-12-5-20(6-13-40)30(43)41-15-14-39-10-7-22(41)8-11-39/h20-28,36-37H,3-19,34-35H2,1-2H3,(H,38,42)
InChIKeyYZWKNLNHXYAQKN-UHFFFAOYSA-N
XLogP0.83
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.29
LogP ≤ 50.83
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C)CCC(F)CNC(C(C(=O)NC2CNCC(Cl)C2N2CCC(C(=O)N3CCN4CCC3CC4)CC2)C(N)N)C1.
What is the InChIKey of 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?
The InChIKey is YZWKNLNHXYAQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56ClFN8O2/c1-3-31(2)9-4-21(33)17-37-24(16-31)26(28(34)35)29(42)38-25-19-36-18-23(32)27(25)40-12-5-20(6-13-40)30(43)41-15-14-39-10-7-22(41)8-11-39/h20-28,36-37H,3-19,34-35H2,1-2H3,(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 627.29 g/mol, XLogP of 0.83, 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-[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 is sourced from PubChem (CID 138645427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).