tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate

C31H37N7O3 — CID 71253755

IUPACtert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4cnc(-c5cccnc5)cc34)c2)CC1
InChIInChI=1S/C31H37N7O3/c1-31(2,3)41-30(39)35-23-9-12-37(13-10-23)24-15-22(18-33-19-24)29-25-16-26(21-7-6-11-32-17-21)34-20-27(25)38(36-29)28-8-4-5-14-40-28/h6-7,11,15-20,23,28H,4-5,8-10,12-14H2,1-3H3,(H,35,39)
InChIKeyQJRIXGGBBHHEAE-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.75
Rot. Bonds5

About tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 71253755) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
PubChem CID71253755
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Nametert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4cnc(-c5cccnc5)cc34)c2)CC1
InChIInChI=1S/C31H37N7O3/c1-31(2,3)41-30(39)35-23-9-12-37(13-10-23)24-15-22(18-33-19-24)29-25-16-26(21-7-6-11-32-17-21)34-20-27(25)38(36-29)28-8-4-5-14-40-28/h6-7,11,15-20,23,28H,4-5,8-10,12-14H2,1-3H3,(H,35,39)
InChIKeyQJRIXGGBBHHEAE-UHFFFAOYSA-N
XLogP5.75
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (CID 71253755) is tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4cnc(-c5cccnc5)cc34)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is QJRIXGGBBHHEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-31(2,3)41-30(39)35-23-9-12-37(13-10-23)24-15-22(18-33-19-24)29-25-16-26(21-7-6-11-32-17-21)34-20-27(25)38(36-29)28-8-4-5-14-40-28/h6-7,11,15-20,23,28H,4-5,8-10,12-14H2,1-3H3,(H,35,39).
What are the key properties of tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 71253755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).