tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate

C34H49N5O5 — CID 137459500

IUPACtert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H49N5O5/c1-23(2)20-34(9,38-30(40)43-32(3,4)5)22-42-28-11-10-24(18-26(28)21-35)25-12-15-36-29(19-25)37-27-13-16-39(17-14-27)31(41)44-33(6,7)8/h10-12,15,18-19,23,27H,13-14,16-17,20,22H2,1-9H3,(H,36,37)(H,38,40)
InChIKeySJXHPYKAPRGVDJ-UHFFFAOYSA-N
MW607.80 g/mol
LogP7.14
Rot. Bonds9

About tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 137459500) has the molecular formula C34H49N5O5 and a molecular weight of 607.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID137459500
Molecular FormulaC34H49N5O5
Molecular Weight607.80 g/mol
Exact Mass607.37
IUPAC Nametert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H49N5O5/c1-23(2)20-34(9,38-30(40)43-32(3,4)5)22-42-28-11-10-24(18-26(28)21-35)25-12-15-36-29(19-25)37-27-13-16-39(17-14-27)31(41)44-33(6,7)8/h10-12,15,18-19,23,27H,13-14,16-17,20,22H2,1-9H3,(H,36,37)(H,38,40)
InChIKeySJXHPYKAPRGVDJ-UHFFFAOYSA-N
XLogP7.14
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
CID 145286318
tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137472260
tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958446
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 86729198
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate;methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl]carbamate
CID 162012979
[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 137459500) is tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)CC(C)(COc1ccc(-c2ccnc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is SJXHPYKAPRGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O5/c1-23(2)20-34(9,38-30(40)43-32(3,4)5)22-42-28-11-10-24(18-26(28)21-35)25-12-15-36-29(19-25)37-27-13-16-39(17-14-27)31(41)44-33(6,7)8/h10-12,15,18-19,23,27H,13-14,16-17,20,22H2,1-9H3,(H,36,37)(H,38,40).
What are the key properties of tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 607.80 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137459500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).