8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine

C29H38N4 — CID 167309322

IUPAC8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine
SMILESCN1Cc2cc(N)cc3c2C(CC(C2(C)c4cc(N)cc5c4[C@H](CCC5)CN2C)C3)C12CC2
InChIInChI=1S/C29H38N4/c1-28(24-14-23(31)10-17-5-4-6-18(26(17)24)15-32(28)2)21-9-19-11-22(30)12-20-16-33(3)29(7-8-29)25(13-21)27(19)20/h10-12,14,18,21,25H,4-9,13,15-16,30-31H2,1-3H3/t18-,21?,25?,28?/m1/s1
InChIKeyKWSYYVPCHYIRAM-MFGMLLEGSA-N
MW442.65 g/mol
LogP4.76
Rot. Bonds1

About 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine

8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine (PubChem CID 167309322) has the molecular formula C29H38N4 and a molecular weight of 442.65 g/mol. Its IUPAC name is 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine.

Molecular Properties

Compound Name8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine
PubChem CID167309322
Molecular FormulaC29H38N4
Molecular Weight442.65 g/mol
Exact Mass442.31
IUPAC Name8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine
SMILESCN1Cc2cc(N)cc3c2C(CC(C2(C)c4cc(N)cc5c4[C@H](CCC5)CN2C)C3)C12CC2
InChIInChI=1S/C29H38N4/c1-28(24-14-23(31)10-17-5-4-6-18(26(17)24)15-32(28)2)21-9-19-11-22(30)12-20-16-33(3)29(7-8-29)25(13-21)27(19)20/h10-12,14,18,21,25H,4-9,13,15-16,30-31H2,1-3H3/t18-,21?,25?,28?/m1/s1
InChIKeyKWSYYVPCHYIRAM-MFGMLLEGSA-N
XLogP4.76
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine with MolForge

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Related Compounds

(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
CID 167309321
(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 167309199
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309276
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
CID 167309208
2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-dihydroisoindol-5-amine
CID 65470527
(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
CID 167309314
5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
CID 171605768
8-tert-butyl-3,3-dideuterio-2-methyl-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinoline
CID 171605858
(8R)-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129395359
5-methyl-5-(3-phenylpyrrolidin-1-yl)-7,8-dihydro-6H-naphthalen-2-amine
CID 67867198

Frequently Asked Questions

What is the IUPAC name of 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine?
The IUPAC name of 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine (CID 167309322) is 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine.
What is the SMILES notation for 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine?
The canonical SMILES for 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine is CN1Cc2cc(N)cc3c2C(CC(C2(C)c4cc(N)cc5c4[C@H](CCC5)CN2C)C3)C12CC2.
What is the InChIKey of 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine?
The InChIKey is KWSYYVPCHYIRAM-MFGMLLEGSA-N. The full InChI is InChI=1S/C29H38N4/c1-28(24-14-23(31)10-17-5-4-6-18(26(17)24)15-32(28)2)21-9-19-11-22(30)12-20-16-33(3)29(7-8-29)25(13-21)27(19)20/h10-12,14,18,21,25H,4-9,13,15-16,30-31H2,1-3H3/t18-,21?,25?,28?/m1/s1.
What are the key properties of 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine?
8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine has a molecular weight of 442.65 g/mol, XLogP of 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine is sourced from PubChem (CID 167309322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).