3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide

C28H49ClN6O2 — CID 123203118

IUPAC3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide
SMILESCCCCC12CC(C(C(=O)NC3CNCCC3OC3CCN(C)CC3)C(N)N)NC#CC(Cl)CC1(C)C2
InChIInChI=1S/C28H49ClN6O2/c1-4-5-10-28-16-21(33-12-6-19(29)15-27(28,2)18-28)24(25(30)31)26(36)34-22-17-32-11-7-23(22)37-20-8-13-35(3)14-9-20/h19-25,32-33H,4-5,7-11,13-18,30-31H2,1-3H3,(H,34,36)
InChIKeyRDXHVUBFSKOVAK-UHFFFAOYSA-N
MW537.19 g/mol
LogP1.71
Rot. Bonds9

About 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide

3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide (PubChem CID 123203118) has the molecular formula C28H49ClN6O2 and a molecular weight of 537.19 g/mol. Its IUPAC name is 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide
PubChem CID123203118
Molecular FormulaC28H49ClN6O2
Molecular Weight537.19 g/mol
Exact Mass536.36
IUPAC Name3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide
SMILESCCCCC12CC(C(C(=O)NC3CNCCC3OC3CCN(C)CC3)C(N)N)NC#CC(Cl)CC1(C)C2
InChIInChI=1S/C28H49ClN6O2/c1-4-5-10-28-16-21(33-12-6-19(29)15-27(28,2)18-28)24(25(30)31)26(36)34-22-17-32-11-7-23(22)37-20-8-13-35(3)14-9-20/h19-25,32-33H,4-5,7-11,13-18,30-31H2,1-3H3,(H,34,36)
InChIKeyRDXHVUBFSKOVAK-UHFFFAOYSA-N
XLogP1.71
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.19
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide (CID 123203118) is 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide is CCCCC12CC(C(C(=O)NC3CNCCC3OC3CCN(C)CC3)C(N)N)NC#CC(Cl)CC1(C)C2.
What is the InChIKey of 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The InChIKey is RDXHVUBFSKOVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49ClN6O2/c1-4-5-10-28-16-21(33-12-6-19(29)15-27(28,2)18-28)24(25(30)31)26(36)34-22-17-32-11-7-23(22)37-20-8-13-35(3)14-9-20/h19-25,32-33H,4-5,7-11,13-18,30-31H2,1-3H3,(H,34,36).
What are the key properties of 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide has a molecular weight of 537.19 g/mol, XLogP of 1.71, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-butyl-7-chloro-9-methyl-4-azabicyclo[7.1.0]dec-5-yn-3-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 123203118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).