tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate

C19H31N7O3 — CID 90056226

IUPACtert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2N)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1N1C=C(CO)NN1
InChIInChI=1S/C19H31N7O3/c1-12-8-25(16-5-6-21-7-14(16)20)10-15(22-18(28)29-19(2,3)4)17(12)26-9-13(11-27)23-24-26/h5-7,9,12,15,17,23-24,27H,8,10-11,20H2,1-4H3,(H,22,28)/t12-,15+,17-/m0/s1
InChIKeyHZGMYSKVJURDDX-MJEQTWJJSA-N
MW405.50 g/mol
LogP0.54
Rot. Bonds4

About tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 90056226) has the molecular formula C19H31N7O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate
PubChem CID90056226
Molecular FormulaC19H31N7O3
Molecular Weight405.50 g/mol
Exact Mass405.25
IUPAC Nametert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2N)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1N1C=C(CO)NN1
InChIInChI=1S/C19H31N7O3/c1-12-8-25(16-5-6-21-7-14(16)20)10-15(22-18(28)29-19(2,3)4)17(12)26-9-13(11-27)23-24-26/h5-7,9,12,15,17,23-24,27H,8,10-11,20H2,1-4H3,(H,22,28)/t12-,15+,17-/m0/s1
InChIKeyHZGMYSKVJURDDX-MJEQTWJJSA-N
XLogP0.54
TPSA128.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate (CID 90056226) is tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate is C[C@H]1CN(c2ccncc2N)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1N1C=C(CO)NN1.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is HZGMYSKVJURDDX-MJEQTWJJSA-N. The full InChI is InChI=1S/C19H31N7O3/c1-12-8-25(16-5-6-21-7-14(16)20)10-15(22-18(28)29-19(2,3)4)17(12)26-9-13(11-27)23-24-26/h5-7,9,12,15,17,23-24,27H,8,10-11,20H2,1-4H3,(H,22,28)/t12-,15+,17-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 0.54, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 90056226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).