(3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]

C19H27N — CID 171605723

IUPAC(3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]
SMILESCN1Cc2cc(C(C)(C)C)cc3c2[C@@H](C1)C1(CC3)CC1
InChIInChI=1S/C19H27N/c1-18(2,3)15-9-13-5-6-19(7-8-19)16-12-20(4)11-14(10-15)17(13)16/h9-10,16H,5-8,11-12H2,1-4H3/t16-/m1/s1
InChIKeyIENSMHMZYJRSBM-MRXNPFEDSA-N
MW269.43 g/mol
LogP4.24
Rot. Bonds

About (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]

(3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane] (PubChem CID 171605723) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane].

Molecular Properties

Compound Name(3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]
PubChem CID171605723
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name(3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]
SMILESCN1Cc2cc(C(C)(C)C)cc3c2[C@@H](C1)C1(CC3)CC1
InChIInChI=1S/C19H27N/c1-18(2,3)15-9-13-5-6-19(7-8-19)16-12-20(4)11-14(10-15)17(13)16/h9-10,16H,5-8,11-12H2,1-4H3/t16-/m1/s1
InChIKeyIENSMHMZYJRSBM-MRXNPFEDSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane] with MolForge

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Related Compounds

10-tert-butyl-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene
CID 171606142
9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline
CID 171606023
8-tert-butyl-3,3-dideuterio-2-methyl-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinoline
CID 171605858
7-tert-butyl-3-methyl-3-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5(14),6,8-triene
CID 171606106
(3aS)-8-tert-butyl-2,3a-dimethyl-3,4,5,6-tetrahydro-1H-benzo[de]isoquinoline
CID 171606040
7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene
CID 171605894
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)methanamine
CID 82128928
5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
CID 171605768
7-tert-butyl-5-chloro-2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]
CID 171575376
7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline
CID 171575502

Frequently Asked Questions

What is the IUPAC name of (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]?
The IUPAC name of (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane] (CID 171605723) is (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane].
What is the SMILES notation for (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]?
The canonical SMILES for (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane] is CN1Cc2cc(C(C)(C)C)cc3c2[C@@H](C1)C1(CC3)CC1.
What is the InChIKey of (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]?
The InChIKey is IENSMHMZYJRSBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N/c1-18(2,3)15-9-13-5-6-19(7-8-19)16-12-20(4)11-14(10-15)17(13)16/h9-10,16H,5-8,11-12H2,1-4H3/t16-/m1/s1.
What are the key properties of (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]?
(3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane] has a molecular weight of 269.43 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane] is sourced from PubChem (CID 171605723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).