N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C22H30ClN3O2 — CID 159647260

IUPACN-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=CCN3CC2CCN3)C2CC2)c1
InChIInChI=1S/C22H30ClN3O2/c1-28-12-2-3-16-4-7-21(23)18(13-16)15-26(19-5-6-19)22(27)20-9-11-25-14-17(20)8-10-24-25/h4,7,9,13,17,19,24H,2-3,5-6,8,10-12,14-15H2,1H3
InChIKeyMRCPDKVAIHPZIZ-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.18
Rot. Bonds8

About N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 159647260) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID159647260
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC NameN-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=CCN3CC2CCN3)C2CC2)c1
InChIInChI=1S/C22H30ClN3O2/c1-28-12-2-3-16-4-7-21(23)18(13-16)15-26(19-5-6-19)22(27)20-9-11-25-14-17(20)8-10-24-25/h4,7,9,13,17,19,24H,2-3,5-6,8,10-12,14-15H2,1H3
InChIKeyMRCPDKVAIHPZIZ-UHFFFAOYSA-N
XLogP3.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 159647260) is N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)C2=CCN3CC2CCN3)C2CC2)c1.
What is the InChIKey of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is MRCPDKVAIHPZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-28-12-2-3-16-4-7-21(23)18(13-16)15-26(19-5-6-19)22(27)20-9-11-25-14-17(20)8-10-24-25/h4,7,9,13,17,19,24H,2-3,5-6,8,10-12,14-15H2,1H3.
What are the key properties of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 403.95 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 159647260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).