6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol

C20H36N2O — CID 90467095

IUPAC6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
SMILESCC1(C)CCCC2(C)C1CCC1(CN)C(O)CC(CN)=CCC21
InChIInChI=1S/C20H36N2O/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,15-17,23H,4,6-13,21-22H2,1-3H3
InChIKeyMIIUWJQVSPUVLV-UHFFFAOYSA-N
MW320.52 g/mol
LogP3.21
Rot. Bonds2

About 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol

6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol (PubChem CID 90467095) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol.

Molecular Properties

Compound Name6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
PubChem CID90467095
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
SMILESCC1(C)CCCC2(C)C1CCC1(CN)C(O)CC(CN)=CCC21
InChIInChI=1S/C20H36N2O/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,15-17,23H,4,6-13,21-22H2,1-3H3
InChIKeyMIIUWJQVSPUVLV-UHFFFAOYSA-N
XLogP3.21
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol with MolForge

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Related Compounds

(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
CID 118421466
(4,4,11b-trimethyl-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalen-9-yl)methanamine
CID 90467256
(6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 5317451
(4aR,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 71767129
(4aR,6aR,7S,11aR,11bR)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162878858
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
CID 90467810
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(1R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
CID 50987575
(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 118421468

Frequently Asked Questions

What is the IUPAC name of 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The IUPAC name of 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol (CID 90467095) is 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol.
What is the SMILES notation for 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The canonical SMILES for 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol is CC1(C)CCCC2(C)C1CCC1(CN)C(O)CC(CN)=CCC21.
What is the InChIKey of 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The InChIKey is MIIUWJQVSPUVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,15-17,23H,4,6-13,21-22H2,1-3H3.
What are the key properties of 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol has a molecular weight of 320.52 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol is sourced from PubChem (CID 90467095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).