tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate

C19H29N7O3 — CID 123745962

IUPACtert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CN(c2ccncc2N)CC(NC(=O)OC(C)(C)C)C1n1cc(CO)nn1
InChIInChI=1S/C19H29N7O3/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/h5-7,9,12,15,17,27H,8,10-11,20H2,1-4H3,(H,22,28)
InChIKeyCTROULJWGOXXHC-UHFFFAOYSA-N
MW403.49 g/mol
LogP1.34
Rot. Bonds4

About tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 123745962) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate
PubChem CID123745962
Molecular FormulaC19H29N7O3
Molecular Weight403.49 g/mol
Exact Mass403.23
IUPAC Nametert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CN(c2ccncc2N)CC(NC(=O)OC(C)(C)C)C1n1cc(CO)nn1
InChIInChI=1S/C19H29N7O3/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/h5-7,9,12,15,17,27H,8,10-11,20H2,1-4H3,(H,22,28)
InChIKeyCTROULJWGOXXHC-UHFFFAOYSA-N
XLogP1.34
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate (CID 123745962) is tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate is CC1CN(c2ccncc2N)CC(NC(=O)OC(C)(C)C)C1n1cc(CO)nn1.
What is the InChIKey of tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is CTROULJWGOXXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O3/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/h5-7,9,12,15,17,27H,8,10-11,20H2,1-4H3,(H,22,28).
What are the key properties of tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 403.49 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 123745962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).