3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide

C28H54ClN7O2 — CID 123422021

IUPAC3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC12CC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCC(N(C)C)C(O)C3)C(N)N)CC1(CC)C2
InChIInChI=1S/C28H54ClN7O2/c1-5-9-28-12-18(29)14-33-19(13-27(28,6-2)17-28)24(25(30)31)26(38)34-20-15-32-10-7-21(20)36-11-8-22(35(3)4)23(37)16-36/h18-25,32-33,37H,5-17,30-31H2,1-4H3,(H,34,38)
InChIKeyXCOQJXUFKLIOOH-UHFFFAOYSA-N
MW556.24 g/mol
LogP0.64
Rot. Bonds9

About 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123422021) has the molecular formula C28H54ClN7O2 and a molecular weight of 556.24 g/mol. Its IUPAC name is 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123422021
Molecular FormulaC28H54ClN7O2
Molecular Weight556.24 g/mol
Exact Mass555.40
IUPAC Name3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC12CC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCC(N(C)C)C(O)C3)C(N)N)CC1(CC)C2
InChIInChI=1S/C28H54ClN7O2/c1-5-9-28-12-18(29)14-33-19(13-27(28,6-2)17-28)24(25(30)31)26(38)34-20-15-32-10-7-21(20)36-11-8-22(35(3)4)23(37)16-36/h18-25,32-33,37H,5-17,30-31H2,1-4H3,(H,34,38)
InChIKeyXCOQJXUFKLIOOH-UHFFFAOYSA-N
XLogP0.64
TPSA131.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.24
LogP ≤ 50.64
H-Bond Donors ≤ 56
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-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide (CID 123422021) is 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide is CCCC12CC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCC(N(C)C)C(O)C3)C(N)N)CC1(CC)C2.
What is the InChIKey of 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is XCOQJXUFKLIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54ClN7O2/c1-5-9-28-12-18(29)14-33-19(13-27(28,6-2)17-28)24(25(30)31)26(38)34-20-15-32-10-7-21(20)36-11-8-22(35(3)4)23(37)16-36/h18-25,32-33,37H,5-17,30-31H2,1-4H3,(H,34,38).
What are the key properties of 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 556.24 g/mol, XLogP of 0.64, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-chloro-1-ethyl-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(dimethylamino)-3-hydroxypiperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123422021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).