tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate

C22H38N4O2 — CID 139311039

IUPACtert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate
SMILESCc1nn(CC2(CCCNC(=O)OC(C)(C)C)CCCCC2)c2c1CNCC2
InChIInChI=1S/C22H38N4O2/c1-17-18-15-23-14-9-19(18)26(25-17)16-22(10-6-5-7-11-22)12-8-13-24-20(27)28-21(2,3)4/h23H,5-16H2,1-4H3,(H,24,27)
InChIKeyOJHAFLWVKYLMGO-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate

tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate (PubChem CID 139311039) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate
PubChem CID139311039
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Nametert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate
SMILESCc1nn(CC2(CCCNC(=O)OC(C)(C)C)CCCCC2)c2c1CNCC2
InChIInChI=1S/C22H38N4O2/c1-17-18-15-23-14-9-19(18)26(25-17)16-22(10-6-5-7-11-22)12-8-13-24-20(27)28-21(2,3)4/h23H,5-16H2,1-4H3,(H,24,27)
InChIKeyOJHAFLWVKYLMGO-UHFFFAOYSA-N
XLogP4.09
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)ethyl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 139310659
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
tert-butyl N-[(3-ethylpiperidin-3-yl)methyl]carbamate
CID 84801669
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-3-carboxylate
CID 166000123
tert-butyl (3R)-1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopiperidine-3-carboxylate
CID 134942640
tert-butyl N-[4-[[3-methyl-5-(2-methyl-1,7-naphthyridin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-2-methyl-1,7-naphthyridine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-1,7-naphthyridin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride
CID 161020009
tert-butyl N-[1-[4-(methylamino)butyl]cyclohexyl]carbamate
CID 115071731
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
tert-butyl N-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-3-ylmethyl)carbamate
CID 84707922
tert-butyl N-[2-(3-methylazetidin-3-yl)ethyl]carbamate
CID 105467938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate (CID 139311039) is tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate is Cc1nn(CC2(CCCNC(=O)OC(C)(C)C)CCCCC2)c2c1CNCC2.
What is the InChIKey of tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate?
The InChIKey is OJHAFLWVKYLMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-17-18-15-23-14-9-19(18)26(25-17)16-22(10-6-5-7-11-22)12-8-13-24-20(27)28-21(2,3)4/h23H,5-16H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate?
tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate has a molecular weight of 390.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]cyclohexyl]propyl]carbamate is sourced from PubChem (CID 139311039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).