(2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane

C29H56N2 — CID 90429318

IUPAC(2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane
SMILESCN1CCCCCCCCCC[C@H]1C1CCC(C2CCCCCCCCCCN2)CC1
InChIInChI=1S/C29H56N2/c1-31-25-17-13-9-5-3-7-11-15-19-29(31)27-22-20-26(21-23-27)28-18-14-10-6-2-4-8-12-16-24-30-28/h26-30H,2-25H2,1H3/t26?,27?,28?,29-/m0/s1
InChIKeyLJFXOAQSODANJM-VMYWCARFSA-N
MW432.78 g/mol
LogP8.10
Rot. Bonds2

About (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane

(2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane (PubChem CID 90429318) has the molecular formula C29H56N2 and a molecular weight of 432.78 g/mol. Its IUPAC name is (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane.

Molecular Properties

Compound Name(2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane
PubChem CID90429318
Molecular FormulaC29H56N2
Molecular Weight432.78 g/mol
Exact Mass432.44
IUPAC Name(2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane
SMILESCN1CCCCCCCCCC[C@H]1C1CCC(C2CCCCCCCCCCN2)CC1
InChIInChI=1S/C29H56N2/c1-31-25-17-13-9-5-3-7-11-15-19-29(31)27-22-20-26(21-23-27)28-18-14-10-6-2-4-8-12-16-24-30-28/h26-30H,2-25H2,1H3/t26?,27?,28?,29-/m0/s1
InChIKeyLJFXOAQSODANJM-VMYWCARFSA-N
XLogP8.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[(2S)-1-methylpiperidin-2-yl]azepane
CID 124718938
2-methyl-2,8-diazabicyclo[5.5.0]dodecane
CID 130417846
2-(1-methylpyrrolidin-2-yl)piperidine
CID 14810995
(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
CID 73440416
(4aS,8aR)-5-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,5-naphthyridine
CID 54339853
4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 83479742
2-(4-cyclohexylcyclohexyl)piperidine
CID 83404287
2-cyclodecylazecane
CID 126739440
(2S)-2-cyclohexylpiperidine
CID 7016471
(4aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143862293
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 642630
2-cycloheptylpiperidine;hydrochloride
CID 115030388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane?
The IUPAC name of (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane (CID 90429318) is (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane.
What is the SMILES notation for (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane?
The canonical SMILES for (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane is CN1CCCCCCCCCC[C@H]1C1CCC(C2CCCCCCCCCCN2)CC1.
What is the InChIKey of (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane?
The InChIKey is LJFXOAQSODANJM-VMYWCARFSA-N. The full InChI is InChI=1S/C29H56N2/c1-31-25-17-13-9-5-3-7-11-15-19-29(31)27-22-20-26(21-23-27)28-18-14-10-6-2-4-8-12-16-24-30-28/h26-30H,2-25H2,1H3/t26?,27?,28?,29-/m0/s1.
What are the key properties of (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane?
(2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane has a molecular weight of 432.78 g/mol, XLogP of 8.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane is sourced from PubChem (CID 90429318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).