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

C40H55N — CID 139470302

IUPACN-(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
SMILESCC1C(NC2=CC3C(CC2)C2CCCCC2C32C3CCC=CC3C3C=CCCC32)=CC2C1C1CCC=CC1C2(C)C
InChIInChI=1S/C40H55N/c1-24-37(23-36-38(24)30-15-7-8-16-31(30)39(36,2)3)41-25-20-21-29-28-14-6-11-19-34(28)40(35(29)22-25)32-17-9-4-12-26(32)27-13-5-10-18-33(27)40/h4-5,8,12-13,16,22-24,26-36,38,41H,6-7,9-11,14-15,17-21H2,1-3H3
InChIKeySPKSBWPCTRCKPO-UHFFFAOYSA-N
MW549.89 g/mol
LogP9.86
Rot. Bonds2

About 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

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 (PubChem CID 139470302) has the molecular formula C40H55N and a molecular weight of 549.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID139470302
Molecular FormulaC40H55N
Molecular Weight549.89 g/mol
Exact Mass549.43
IUPAC NameN-(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
SMILESCC1C(NC2=CC3C(CC2)C2CCCCC2C32C3CCC=CC3C3C=CCCC32)=CC2C1C1CCC=CC1C2(C)C
InChIInChI=1S/C40H55N/c1-24-37(23-36-38(24)30-15-7-8-16-31(30)39(36,2)3)41-25-20-21-29-28-14-6-11-19-34(28)40(35(29)22-25)32-17-9-4-12-26(32)27-13-5-10-18-33(27)40/h4-5,8,12-13,16,22-24,26-36,38,41H,6-7,9-11,14-15,17-21H2,1-3H3
InChIKeySPKSBWPCTRCKPO-UHFFFAOYSA-N
XLogP9.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(4'bR,8bR,9'aR)-spiro[2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]indene-4,9'-3,4,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 139470404
9,9'-spirobi[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 135218312
N-(9,10-dimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthren-2-yl)spiro[1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene-9,4'-3a,4a,5,6,8a,8b-hexahydro-1H-cyclopenta[a]indene]-2-amine
CID 135218400
1,3-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 23572815
(1S,2R,7S,8R)-tricyclo[6.5.0.02,7]tridec-3-ene
CID 57381599
(9'aR)-spiro[1,2,7,8-tetrahydrofluorene-9,9'-3,4,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 139470389
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
7,8-dimethylbicyclo[4.2.0]oct-2-ene
CID 58852239
2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine
CID 139476540
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
tetracyclo[6.4.0.02,4.04,7]dodeca-5,9-diene
CID 142046940
13-[(4aS)-1'-methyl-2'-[(2R)-2-methylbutyl]spiro[1,2,3,4,4a,7,8,9a-octahydrofluorene-9,3'-1,2,4,5,6,7-hexahydroindene]-5'-yl]-13-phosphaheptacyclo[12.9.2.11,8.02,7.017,24.018,23.012,26]hexacos-21-ene
CID 70998316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(NC2=CC3C(CC2)C2CCCCC2C32C3CCC=CC3C3C=CCCC32)=CC2C1C1CCC=CC1C2(C)C.
What is the InChIKey of 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?
The InChIKey is SPKSBWPCTRCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N/c1-24-37(23-36-38(24)30-15-7-8-16-31(30)39(36,2)3)41-25-20-21-29-28-14-6-11-19-34(28)40(35(29)22-25)32-17-9-4-12-26(32)27-13-5-10-18-33(27)40/h4-5,8,12-13,16,22-24,26-36,38,41H,6-7,9-11,14-15,17-21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 549.89 g/mol, XLogP of 9.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139470302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).