(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

C20H32N2 — CID 118712527

IUPAC(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN(CC3CCC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C20H32N2/c1-2-9-21-14-18-12-17(19(21)8-1)11-16-7-4-10-22(20(16)18)13-15-5-3-6-15/h11,15,17-20H,1-10,12-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyMJKKFTCVYJKELK-MTQWCTHYSA-N
MW300.49 g/mol
LogP3.68
Rot. Bonds2

About (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 118712527) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID118712527
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN(CC3CCC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C20H32N2/c1-2-9-21-14-18-12-17(19(21)8-1)11-16-7-4-10-22(20(16)18)13-15-5-3-6-15/h11,15,17-20H,1-10,12-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyMJKKFTCVYJKELK-MTQWCTHYSA-N
XLogP3.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene 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 (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 118712527) is (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is C1=C2CCCN(CC3CCC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2.
What is the InChIKey of (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is MJKKFTCVYJKELK-MTQWCTHYSA-N. The full InChI is InChI=1S/C20H32N2/c1-2-9-21-14-18-12-17(19(21)8-1)11-16-7-4-10-22(20(16)18)13-15-5-3-6-15/h11,15,17-20H,1-10,12-14H2/t17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 300.49 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 118712527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).