tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate

C25H33N5O2 — CID 58022488

IUPACtert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)26-14-18-6-4-7-19(12-18)16-30-11-5-8-22(17-30)28-21-9-10-23-20(13-21)15-27-29-23/h4,6-7,9-10,12-13,15,22,28H,5,8,11,14,16-17H2,1-3H3,(H,26,31)(H,27,29)/t22-/m1/s1
InChIKeyYMLDXRSLJHAWSZ-JOCHJYFZSA-N
MW435.57 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 58022488) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate
PubChem CID58022488
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Nametert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)26-14-18-6-4-7-19(12-18)16-30-11-5-8-22(17-30)28-21-9-10-23-20(13-21)15-27-29-23/h4,6-7,9-10,12-13,15,22,28H,5,8,11,14,16-17H2,1-3H3,(H,26,31)(H,27,29)/t22-/m1/s1
InChIKeyYMLDXRSLJHAWSZ-JOCHJYFZSA-N
XLogP4.66
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate (CID 58022488) is tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is YMLDXRSLJHAWSZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)26-14-18-6-4-7-19(12-18)16-30-11-5-8-22(17-30)28-21-9-10-23-20(13-21)15-27-29-23/h4,6-7,9-10,12-13,15,22,28H,5,8,11,14,16-17H2,1-3H3,(H,26,31)(H,27,29)/t22-/m1/s1.
What are the key properties of tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58022488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).