3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine

C25H29N — CID 135218209

IUPAC3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine
SMILESCC1(N)CCC2C3C=CC#CC3C3(C4C=CC=CC4C4C=CCCC43)C21
InChIInChI=1S/C25H29N/c1-24(26)15-14-19-18-10-4-7-13-22(18)25(23(19)24)20-11-5-2-8-16(20)17-9-3-6-12-21(17)25/h2-5,8-11,16-23H,6,12,14-15,26H2,1H3
InChIKeyRYEUVHUQIFLHLY-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.49
Rot. Bonds

About 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine

3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine (PubChem CID 135218209) has the molecular formula C25H29N and a molecular weight of 343.51 g/mol. Its IUPAC name is 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine.

Molecular Properties

Compound Name3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine
PubChem CID135218209
Molecular FormulaC25H29N
Molecular Weight343.51 g/mol
Exact Mass343.23
IUPAC Name3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine
SMILESCC1(N)CCC2C3C=CC#CC3C3(C4C=CC=CC4C4C=CCCC43)C21
InChIInChI=1S/C25H29N/c1-24(26)15-14-19-18-10-4-7-13-22(18)25(23(19)24)20-11-5-2-8-16(20)17-9-3-6-12-21(17)25/h2-5,8-11,16-23H,6,12,14-15,26H2,1H3
InChIKeyRYEUVHUQIFLHLY-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163034278
3,3,4,4-tetramethyl-1,2,4a,7,8,8a-hexahydronaphthalene
CID 154160378
2-cyclohexa-2,4-dien-1-yl-1-methylcyclohex-3-en-1-amine
CID 89394828
9,9'-spirobi[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 135218312
N-(1,4,4-trimethyl-3a,4a,7,8,8a,8b-hexahydro-1H-cyclopenta[a]inden-2-yl)spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-3,4,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 139470302
(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
CID 10631175
(2Z,6Z)-13,13-dimethylbicyclo[6.4.1]trideca-2,6,9,11-tetraene
CID 101066408
N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraenyl)propan-1-amine
CID 59769468
1,3-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 23572815
7,8-dimethylbicyclo[4.2.0]oct-2-ene
CID 58852239
2-methyl-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 10702587
tetracyclo[6.4.0.02,4.04,7]dodeca-5,9-diene
CID 142046940

Frequently Asked Questions

What is the IUPAC name of 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine?
The IUPAC name of 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine (CID 135218209) is 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine.
What is the SMILES notation for 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine?
The canonical SMILES for 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine is CC1(N)CCC2C3C=CC#CC3C3(C4C=CC=CC4C4C=CCCC43)C21.
What is the InChIKey of 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine?
The InChIKey is RYEUVHUQIFLHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N/c1-24(26)15-14-19-18-10-4-7-13-22(18)25(23(19)24)20-11-5-2-8-16(20)17-9-3-6-12-21(17)25/h2-5,8-11,16-23H,6,12,14-15,26H2,1H3.
What are the key properties of 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine?
3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine has a molecular weight of 343.51 g/mol, XLogP of 4.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylspiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,4'-5,6-didehydro-1,2,3a,4a,8a,8b-hexahydrocyclopenta[a]indene]-3'-amine is sourced from PubChem (CID 135218209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).