3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide

C29H52ClN7O — CID 155150939

IUPAC3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide
SMILESCCCCCN1CCC(N2CCC(N3CCC3)CC2)C(NC(=O)C(C(N)N)C2C[C@@]3(C)CCC(Cl)=CN23)C1
InChIInChI=1S/C29H52ClN7O/c1-3-4-5-12-34-15-10-24(36-16-8-22(9-17-36)35-13-6-14-35)23(20-34)33-28(38)26(27(31)32)25-18-29(2)11-7-21(30)19-37(25)29/h19,22-27H,3-18,20,31-32H2,1-2H3,(H,33,38)/t23?,24?,25?,26?,29-/m1/s1
InChIKeyOSJLOUNGQWSRNW-VBTAHXNJSA-N
MW550.24 g/mol
LogP2.47
Rot. Bonds10

About 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide

3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide (PubChem CID 155150939) has the molecular formula C29H52ClN7O and a molecular weight of 550.24 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide
PubChem CID155150939
Molecular FormulaC29H52ClN7O
Molecular Weight550.24 g/mol
Exact Mass549.39
IUPAC Name3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide
SMILESCCCCCN1CCC(N2CCC(N3CCC3)CC2)C(NC(=O)C(C(N)N)C2C[C@@]3(C)CCC(Cl)=CN23)C1
InChIInChI=1S/C29H52ClN7O/c1-3-4-5-12-34-15-10-24(36-16-8-22(9-17-36)35-13-6-14-35)23(20-34)33-28(38)26(27(31)32)25-18-29(2)11-7-21(30)19-37(25)29/h19,22-27H,3-18,20,31-32H2,1-2H3,(H,33,38)/t23?,24?,25?,26?,29-/m1/s1
InChIKeyOSJLOUNGQWSRNW-VBTAHXNJSA-N
XLogP2.47
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.24
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide (CID 155150939) is 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide is CCCCCN1CCC(N2CCC(N3CCC3)CC2)C(NC(=O)C(C(N)N)C2C[C@@]3(C)CCC(Cl)=CN23)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide?
The InChIKey is OSJLOUNGQWSRNW-VBTAHXNJSA-N. The full InChI is InChI=1S/C29H52ClN7O/c1-3-4-5-12-34-15-10-24(36-16-8-22(9-17-36)35-13-6-14-35)23(20-34)33-28(38)26(27(31)32)25-18-29(2)11-7-21(30)19-37(25)29/h19,22-27H,3-18,20,31-32H2,1-2H3,(H,33,38)/t23?,24?,25?,26?,29-/m1/s1.
What are the key properties of 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide?
3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide has a molecular weight of 550.24 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide is sourced from PubChem (CID 155150939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).