(4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline

C20H35N — CID 10851010

IUPAC(4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline
SMILESCC(C)=CCCC(C)[C@@H]1CCN=C2C(C)C(C)CC[C@@]21C
InChIInChI=1S/C20H35N/c1-14(2)8-7-9-16(4)18-11-13-21-19-17(5)15(3)10-12-20(18,19)6/h8,15-18H,7,9-13H2,1-6H3/t15?,16?,17?,18-,20+/m0/s1
InChIKeyICVHVVIYTZBPSS-VZIDXPSOSA-N
MW289.51 g/mol
LogP5.90
Rot. Bonds4

About (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline

(4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline (PubChem CID 10851010) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline.

Molecular Properties

Compound Name(4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline
PubChem CID10851010
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Name(4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline
SMILESCC(C)=CCCC(C)[C@@H]1CCN=C2C(C)C(C)CC[C@@]21C
InChIInChI=1S/C20H35N/c1-14(2)8-7-9-16(4)18-11-13-21-19-17(5)15(3)10-12-20(18,19)6/h8,15-18H,7,9-13H2,1-6H3/t15?,16?,17?,18-,20+/m0/s1
InChIKeyICVHVVIYTZBPSS-VZIDXPSOSA-N
XLogP5.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
CID 91468143
(10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90886891
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 534942
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66605770
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124903226
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171
(3S,4S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68830185
(1S,5S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hexane
CID 164667457
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 74052347
(3S,5R,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171042413
(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22814805
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-4-(2-methylpropyl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54142025

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline?
The IUPAC name of (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline (CID 10851010) is (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline.
What is the SMILES notation for (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline?
The canonical SMILES for (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline is CC(C)=CCCC(C)[C@@H]1CCN=C2C(C)C(C)CC[C@@]21C.
What is the InChIKey of (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline?
The InChIKey is ICVHVVIYTZBPSS-VZIDXPSOSA-N. The full InChI is InChI=1S/C20H35N/c1-14(2)8-7-9-16(4)18-11-13-21-19-17(5)15(3)10-12-20(18,19)6/h8,15-18H,7,9-13H2,1-6H3/t15?,16?,17?,18-,20+/m0/s1.
What are the key properties of (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline?
(4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline has a molecular weight of 289.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4a,7,8-trimethyl-4-(6-methylhept-5-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-quinoline is sourced from PubChem (CID 10851010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).