N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide

C22H37N5O3 — CID 134804716

IUPACN-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide
SMILESCC(C)CCNC(=O)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H37N5O3/c1-16(2)6-7-23-21(29)24-8-10-25(11-9-24)22(30)26-13-17-12-18(15-26)19-4-3-5-20(28)27(19)14-17/h16-19H,3-15H2,1-2H3,(H,23,29)/t17?,18?,19-/m1/s1
InChIKeyVCDKKFCVKFLIGR-CTWPCTMYSA-N
MW419.57 g/mol
LogP1.81
Rot. Bonds3

About N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide

N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide (PubChem CID 134804716) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide
PubChem CID134804716
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC NameN-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide
SMILESCC(C)CCNC(=O)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H37N5O3/c1-16(2)6-7-23-21(29)24-8-10-25(11-9-24)22(30)26-13-17-12-18(15-26)19-4-3-5-20(28)27(19)14-17/h16-19H,3-15H2,1-2H3,(H,23,29)/t17?,18?,19-/m1/s1
InChIKeyVCDKKFCVKFLIGR-CTWPCTMYSA-N
XLogP1.81
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-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-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide (CID 134804716) is N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide is CC(C)CCNC(=O)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide?
The InChIKey is VCDKKFCVKFLIGR-CTWPCTMYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-16(2)6-7-23-21(29)24-8-10-25(11-9-24)22(30)26-13-17-12-18(15-26)19-4-3-5-20(28)27(19)14-17/h16-19H,3-15H2,1-2H3,(H,23,29)/t17?,18?,19-/m1/s1.
What are the key properties of N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide?
N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 134804716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).