(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline

C18H29N — CID 170522826

IUPAC(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc(C(C)C)c2c(c1C)[C@H](C)NCC2C(C)C
InChIInChI=1S/C18H29N/c1-10(2)15-8-12(5)13(6)17-14(7)19-9-16(11(3)4)18(15)17/h8,10-11,14,16,19H,9H2,1-7H3/t14-,16?/m0/s1
InChIKeyIHVDDZVMOLQMND-LBAUFKAWSA-N
MW259.44 g/mol
LogP4.83
Rot. Bonds2

About (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline

(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 170522826) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID170522826
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc(C(C)C)c2c(c1C)[C@H](C)NCC2C(C)C
InChIInChI=1S/C18H29N/c1-10(2)15-8-12(5)13(6)17-14(7)19-9-16(11(3)4)18(15)17/h8,10-11,14,16,19H,9H2,1-7H3/t14-,16?/m0/s1
InChIKeyIHVDDZVMOLQMND-LBAUFKAWSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine
CID 170522683
(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
CID 170522482
(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine
CID 170522543
(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine
CID 170522521
1,3,4-trimethyl-5-propan-2-yl-2-propan-2-ylsulfanylbenzene
CID 170317161
7-methoxy-5,8-dimethyl-4-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 82130921
7-fluoro-4-methyl-5-propan-2-yl-2,3-dihydro-1H-indene
CID 156857587
2,6-dicyclohexyl-3-methyl-5-propan-2-ylphenol
CID 3022568
4,5,8-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 64686783
4-methoxy-2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
CID 14191773
4,9-dimethyl-1,3-di(propan-2-yl)-2,3-dihydro-1H-phenalene
CID 147875383
N-(azetidin-3-yl)-5-methyl-4-propan-2-ylpyridin-2-amine
CID 171586283

Frequently Asked Questions

What is the IUPAC name of (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline (CID 170522826) is (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline is Cc1cc(C(C)C)c2c(c1C)[C@H](C)NCC2C(C)C.
What is the InChIKey of (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IHVDDZVMOLQMND-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H29N/c1-10(2)15-8-12(5)13(6)17-14(7)19-9-16(11(3)4)18(15)17/h8,10-11,14,16,19H,9H2,1-7H3/t14-,16?/m0/s1.
What are the key properties of (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 259.44 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 170522826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).