tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine

C34H49ClN8O4 — CID 158853549

IUPACtert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccnc3[nH]ccc23)CC1.CC(C)(C)OC(=O)NC1CCNCC1.Clc1ccnc2[nH]ccc12
InChIInChI=1S/C17H24N4O2.C10H20N2O2.C7H5ClN2/c1-17(2,3)23-16(22)20-12-6-10-21(11-7-12)14-5-9-19-15-13(14)4-8-18-15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;8-6-2-4-10-7-5(6)1-3-9-7/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)(H,20,22);8,11H,4-7H2,1-3H3,(H,12,13);1-4H,(H,9,10)
InChIKeyIZTJRMUXZDLKTK-UHFFFAOYSA-N
MW669.27 g/mol
LogP6.54
Rot. Bonds3

About tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine

tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158853549) has the molecular formula C34H49ClN8O4 and a molecular weight of 669.27 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nametert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine
PubChem CID158853549
Molecular FormulaC34H49ClN8O4
Molecular Weight669.27 g/mol
Exact Mass668.36
IUPAC Nametert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccnc3[nH]ccc23)CC1.CC(C)(C)OC(=O)NC1CCNCC1.Clc1ccnc2[nH]ccc12
InChIInChI=1S/C17H24N4O2.C10H20N2O2.C7H5ClN2/c1-17(2,3)23-16(22)20-12-6-10-21(11-7-12)14-5-9-19-15-13(14)4-8-18-15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;8-6-2-4-10-7-5(6)1-3-9-7/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)(H,20,22);8,11H,4-7H2,1-3H3,(H,12,13);1-4H,(H,9,10)
InChIKeyIZTJRMUXZDLKTK-UHFFFAOYSA-N
XLogP6.54
TPSA149.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.27
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
CID 56849307
8-[3-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 162646749
methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 86293961
1-{4-[({5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethanone
CID 90412173
tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166630460
tert-butyl 4-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634959
methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90412259
US10894784, Example 186.01
CID 129245593
US10894784, Example 85.01
CID 129261526
US10844067, Example 29
CID 137249624
US10421765, Example 25
CID 137366264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine (CID 158853549) is tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)NC1CCN(c2ccnc3[nH]ccc23)CC1.CC(C)(C)OC(=O)NC1CCNCC1.Clc1ccnc2[nH]ccc12.
What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IZTJRMUXZDLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.C10H20N2O2.C7H5ClN2/c1-17(2,3)23-16(22)20-12-6-10-21(11-7-12)14-5-9-19-15-13(14)4-8-18-15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;8-6-2-4-10-7-5(6)1-3-9-7/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)(H,20,22);8,11H,4-7H2,1-3H3,(H,12,13);1-4H,(H,9,10).
What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine?
tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 669.27 g/mol, XLogP of 6.54, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate;4-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158853549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).