N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid

C26H40N2O4 — CID 163342132

IUPACN-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO4.C12H23N/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,11H,8H2,1-3H3,(H,16,17);11-13H,1-10H2/t11-;/m1./s1
InChIKeyUWKZMBPKWMNFSG-RFVHGSKJSA-N
MW444.62 g/mol
LogP5.80
Rot. Bonds3

About N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid

N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 163342132) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID163342132
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC NameN-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO4.C12H23N/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,11H,8H2,1-3H3,(H,16,17);11-13H,1-10H2/t11-;/m1./s1
InChIKeyUWKZMBPKWMNFSG-RFVHGSKJSA-N
XLogP5.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
CID 162341916
N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
CID 54757389
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 90880997
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
(4R)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 141411274
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid (CID 163342132) is N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid is C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is UWKZMBPKWMNFSG-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H17NO4.C12H23N/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,11H,8H2,1-3H3,(H,16,17);11-13H,1-10H2/t11-;/m1./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 444.62 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 163342132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).