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

C40H57N — CID 135218400

IUPACN-(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
SMILESCC1C2=C(CCCC2)C2CCC(NC3C=CC4C5CCCCC5C5(C6C=CCC6C6C=CCCC65)C4C3)CC2C1C
InChIInChI=1S/C40H57N/c1-24-25(2)35-22-26(18-20-30(35)29-11-4-3-10-28(24)29)41-27-19-21-34-32-13-6-8-16-37(32)40(39(34)23-27)36-15-7-5-12-31(36)33-14-9-17-38(33)40/h5,9,12,17,19,21,24-27,30-39,41H,3-4,6-8,10-11,13-16,18,20,22-23H2,1-2H3
InChIKeyGJBBNVMGJURRMY-UHFFFAOYSA-N
MW551.90 g/mol
LogP9.67
Rot. Bonds2

About 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

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 (PubChem CID 135218400) has the molecular formula C40H57N and a molecular weight of 551.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID135218400
Molecular FormulaC40H57N
Molecular Weight551.90 g/mol
Exact Mass551.45
IUPAC NameN-(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
SMILESCC1C2=C(CCCC2)C2CCC(NC3C=CC4C5CCCCC5C5(C6C=CCC6C6C=CCCC65)C4C3)CC2C1C
InChIInChI=1S/C40H57N/c1-24-25(2)35-22-26(18-20-30(35)29-11-4-3-10-28(24)29)41-27-19-21-34-32-13-6-8-16-37(32)40(39(34)23-27)36-15-7-5-12-31(36)33-14-9-17-38(33)40/h5,9,12,17,19,21,24-27,30-39,41H,3-4,6-8,10-11,13-16,18,20,22-23H2,1-2H3
InChIKeyGJBBNVMGJURRMY-UHFFFAOYSA-N
XLogP9.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7,8-dimethylbicyclo[4.2.0]oct-1(6)-ene
CID 71341111
N-(3-methylcyclopentyl)cyclohex-2-en-1-amine
CID 115893652
tricyclo[5.4.0.02,8]undec-9-ene
CID 14143162
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
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
7,8-dimethylbicyclo[4.2.0]oct-2-ene
CID 58852239
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
tetracyclo[6.4.0.02,4.04,7]dodeca-5,9-diene
CID 142046940
8,9-dimethyltricyclo[5.2.1.02,6]dec-3-ene
CID 22949638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C2=C(CCCC2)C2CCC(NC3C=CC4C5CCCCC5C5(C6C=CCC6C6C=CCCC65)C4C3)CC2C1C.
What is the InChIKey of 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?
The InChIKey is GJBBNVMGJURRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N/c1-24-25(2)35-22-26(18-20-30(35)29-11-4-3-10-28(24)29)41-27-19-21-34-32-13-6-8-16-37(32)40(39(34)23-27)36-15-7-5-12-31(36)33-14-9-17-38(33)40/h5,9,12,17,19,21,24-27,30-39,41H,3-4,6-8,10-11,13-16,18,20,22-23H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 551.90 g/mol, XLogP of 9.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135218400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).