N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide

C30H39N3O2 — CID 53257406

IUPACN-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
SMILESC=CCN1CC2CC(C1)N2C(c1ccc(C(=O)NC2CCCCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H39N3O2/c1-3-17-32-20-26-19-27(21-32)33(26)29(24-9-8-12-28(18-24)35-2)22-13-15-23(16-14-22)30(34)31-25-10-6-4-5-7-11-25/h3,8-9,12-16,18,25-27,29H,1,4-7,10-11,17,19-21H2,2H3,(H,31,34)
InChIKeyXACOXFKVWHOVBU-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.18
Rot. Bonds8

About N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide

N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide (PubChem CID 53257406) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
PubChem CID53257406
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC NameN-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
SMILESC=CCN1CC2CC(C1)N2C(c1ccc(C(=O)NC2CCCCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H39N3O2/c1-3-17-32-20-26-19-27(21-32)33(26)29(24-9-8-12-28(18-24)35-2)22-13-15-23(16-14-22)30(34)31-25-10-6-4-5-7-11-25/h3,8-9,12-16,18,25-27,29H,1,4-7,10-11,17,19-21H2,2H3,(H,31,34)
InChIKeyXACOXFKVWHOVBU-UHFFFAOYSA-N
XLogP5.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
The IUPAC name of N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide (CID 53257406) is N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide.
What is the SMILES notation for N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
The canonical SMILES for N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide is C=CCN1CC2CC(C1)N2C(c1ccc(C(=O)NC2CCCCCC2)cc1)c1cccc(OC)c1.
What is the InChIKey of N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
The InChIKey is XACOXFKVWHOVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-3-17-32-20-26-19-27(21-32)33(26)29(24-9-8-12-28(18-24)35-2)22-13-15-23(16-14-22)30(34)31-25-10-6-4-5-7-11-25/h3,8-9,12-16,18,25-27,29H,1,4-7,10-11,17,19-21H2,2H3,(H,31,34).
What are the key properties of N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide has a molecular weight of 473.66 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide is sourced from PubChem (CID 53257406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).