3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide

C28H55ClN6O3 — CID 123390056

IUPAC3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
SMILESCCCC1C(Cl)CCCC2(CC)CC(C(C(=O)NC3CNCCC3OCCOCCN(C)C)C(N)N)N1C2
InChIInChI=1S/C28H55ClN6O3/c1-5-8-22-20(29)9-7-11-28(6-2)17-23(35(22)19-28)25(26(30)31)27(36)33-21-18-32-12-10-24(21)38-16-15-37-14-13-34(3)4/h20-26,32H,5-19,30-31H2,1-4H3,(H,33,36)
InChIKeyKJGADSDTZRYCPJ-UHFFFAOYSA-N
MW559.24 g/mol
LogP1.72
Rot. Bonds14

About 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide

3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide (PubChem CID 123390056) has the molecular formula C28H55ClN6O3 and a molecular weight of 559.24 g/mol. Its IUPAC name is 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
PubChem CID123390056
Molecular FormulaC28H55ClN6O3
Molecular Weight559.24 g/mol
Exact Mass558.40
IUPAC Name3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
SMILESCCCC1C(Cl)CCCC2(CC)CC(C(C(=O)NC3CNCCC3OCCOCCN(C)C)C(N)N)N1C2
InChIInChI=1S/C28H55ClN6O3/c1-5-8-22-20(29)9-7-11-28(6-2)17-23(35(22)19-28)25(26(30)31)27(36)33-21-18-32-12-10-24(21)38-16-15-37-14-13-34(3)4/h20-26,32H,5-19,30-31H2,1-4H3,(H,33,36)
InChIKeyKJGADSDTZRYCPJ-UHFFFAOYSA-N
XLogP1.72
TPSA118.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.24
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide (CID 123390056) is 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide is CCCC1C(Cl)CCCC2(CC)CC(C(C(=O)NC3CNCCC3OCCOCCN(C)C)C(N)N)N1C2.
What is the InChIKey of 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?
The InChIKey is KJGADSDTZRYCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55ClN6O3/c1-5-8-22-20(29)9-7-11-28(6-2)17-23(35(22)19-28)25(26(30)31)27(36)33-21-18-32-12-10-24(21)38-16-15-37-14-13-34(3)4/h20-26,32H,5-19,30-31H2,1-4H3,(H,33,36).
What are the key properties of 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?
3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide has a molecular weight of 559.24 g/mol, XLogP of 1.72, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide is sourced from PubChem (CID 123390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).