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

C19H30N2 — CID 118712526

IUPAC(1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN(CC3CC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C19H30N2/c1-2-8-20-13-17-11-16(18(20)5-1)10-15-4-3-9-21(19(15)17)12-14-6-7-14/h10,14,16-19H,1-9,11-13H2/t16-,17+,18+,19+/m0/s1
InChIKeyRWXHLTNBBLVFLY-WJFTUGDTSA-N
MW286.46 g/mol
LogP3.29
Rot. Bonds2

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

(1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 118712526) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID118712526
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name(1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN(CC3CC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C19H30N2/c1-2-8-20-13-17-11-16(18(20)5-1)10-15-4-3-9-21(19(15)17)12-14-6-7-14/h10,14,16-19H,1-9,11-13H2/t16-,17+,18+,19+/m0/s1
InChIKeyRWXHLTNBBLVFLY-WJFTUGDTSA-N
XLogP3.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Aloperine
CID 162147
(1S,2S,9R,10R)-3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 442937
(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 12047199
11,12-Dehydrosparteine isomer
CID 13994061
(1R,2S,9R,10R)-3-methyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 10890217
(1R,2S,9R,10R)-3-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712524
(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127048835
(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127049831
5,6-Didehydrosparteine
CID 160614
(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712525
(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712527
(1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712528

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 118712526) is (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is C1=C2CCCN(CC3CC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2.
What is the InChIKey of (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is RWXHLTNBBLVFLY-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H30N2/c1-2-8-20-13-17-11-16(18(20)5-1)10-15-4-3-9-21(19(15)17)12-14-6-7-14/h10,14,16-19H,1-9,11-13H2/t16-,17+,18+,19+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 286.46 g/mol, XLogP of 3.29, 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-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 118712526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).