N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine

C52H83N — CID 67951370

IUPACN-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine
SMILESCCC(C)CC[C@H](C)C1CCC(C2=C3CCCCC3C(C(C)CC[C@H](CNC3=CC4=C(CCCC4)CC3)C3CCCCC3C3C=CC=CC3)CC2)CC1
InChIInChI=1S/C52H83N/c1-5-37(2)23-24-38(3)40-27-29-43(30-28-40)50-34-33-47(51-21-13-14-22-52(50)51)39(4)25-26-45(36-53-46-32-31-41-15-9-10-18-44(41)35-46)49-20-12-11-19-48(49)42-16-7-6-8-17-42/h6-8,16,35,37-40,42-43,45,47-49,51,53H,5,9-15,17-34,36H2,1-4H3/t37?,38-,39?,40?,42?,43?,45+,47?,48?,49?,51?/m0/s1
InChIKeyPNVYDMXKRIORTO-WWNSHJMBSA-N
MW722.24 g/mol
LogP15.26
Rot. Bonds15

About N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine

N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine (PubChem CID 67951370) has the molecular formula C52H83N and a molecular weight of 722.24 g/mol. Its IUPAC name is N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine
PubChem CID67951370
Molecular FormulaC52H83N
Molecular Weight722.24 g/mol
Exact Mass721.65
IUPAC NameN-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine
SMILESCCC(C)CC[C@H](C)C1CCC(C2=C3CCCCC3C(C(C)CC[C@H](CNC3=CC4=C(CCCC4)CC3)C3CCCCC3C3C=CC=CC3)CC2)CC1
InChIInChI=1S/C52H83N/c1-5-37(2)23-24-38(3)40-27-29-43(30-28-40)50-34-33-47(51-21-13-14-22-52(50)51)39(4)25-26-45(36-53-46-32-31-41-15-9-10-18-44(41)35-46)49-20-12-11-19-48(49)42-16-7-6-8-17-42/h6-8,16,35,37-40,42-43,45,47-49,51,53H,5,9-15,17-34,36H2,1-4H3/t37?,38-,39?,40?,42?,43?,45+,47?,48?,49?,51?/m0/s1
InChIKeyPNVYDMXKRIORTO-WWNSHJMBSA-N
XLogP15.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 515.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine?
The IUPAC name of N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine (CID 67951370) is N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine is CCC(C)CC[C@H](C)C1CCC(C2=C3CCCCC3C(C(C)CC[C@H](CNC3=CC4=C(CCCC4)CC3)C3CCCCC3C3C=CC=CC3)CC2)CC1.
What is the InChIKey of N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine?
The InChIKey is PNVYDMXKRIORTO-WWNSHJMBSA-N. The full InChI is InChI=1S/C52H83N/c1-5-37(2)23-24-38(3)40-27-29-43(30-28-40)50-34-33-47(51-21-13-14-22-52(50)51)39(4)25-26-45(36-53-46-32-31-41-15-9-10-18-44(41)35-46)49-20-12-11-19-48(49)42-16-7-6-8-17-42/h6-8,16,35,37-40,42-43,45,47-49,51,53H,5,9-15,17-34,36H2,1-4H3/t37?,38-,39?,40?,42?,43?,45+,47?,48?,49?,51?/m0/s1.
What are the key properties of N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine?
N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine has a molecular weight of 722.24 g/mol, XLogP of 15.26, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).