[5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate

C21H23N5O3 — CID 175586966

IUPAC[5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate
SMILESCC[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3cncc(OC(N)=O)c3)c2)C1
InChIInChI=1S/C21H23N5O3/c1-2-14-4-3-6-25(13-14)20(27)16-8-15-5-7-26(19(15)24-10-16)17-9-18(12-23-11-17)29-21(22)28/h5,7-12,14H,2-4,6,13H2,1H3,(H2,22,28)/t14-/m0/s1
InChIKeyAYJJTEZGWKBRKY-AWEZNQCLSA-N
MW393.45 g/mol
LogP3.14
Rot. Bonds4

About [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate

[5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate (PubChem CID 175586966) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate.

Molecular Properties

Compound Name[5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate
PubChem CID175586966
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate
SMILESCC[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3cncc(OC(N)=O)c3)c2)C1
InChIInChI=1S/C21H23N5O3/c1-2-14-4-3-6-25(13-14)20(27)16-8-15-5-7-26(19(15)24-10-16)17-9-18(12-23-11-17)29-21(22)28/h5,7-12,14H,2-4,6,13H2,1H3,(H2,22,28)/t14-/m0/s1
InChIKeyAYJJTEZGWKBRKY-AWEZNQCLSA-N
XLogP3.14
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate with MolForge

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Related Compounds

ethane;ethyl N-[5-[5-(3-hydroxypiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methylcarbamate;ethyl N-methyl-N-[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate
CID 167448960
(3-methylpiperidin-1-yl)-(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 175586985
carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane
CID 165105605
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184
[1-(6-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811222
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
4-(3-ethylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700662
1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167016068
4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 167082153
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 164956541
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62151239

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate?
The IUPAC name of [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate (CID 175586966) is [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate.
What is the SMILES notation for [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate?
The canonical SMILES for [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate is CC[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3cncc(OC(N)=O)c3)c2)C1.
What is the InChIKey of [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate?
The InChIKey is AYJJTEZGWKBRKY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-2-14-4-3-6-25(13-14)20(27)16-8-15-5-7-26(19(15)24-10-16)17-9-18(12-23-11-17)29-21(22)28/h5,7-12,14H,2-4,6,13H2,1H3,(H2,22,28)/t14-/m0/s1.
What are the key properties of [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate?
[5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate has a molecular weight of 393.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate is sourced from PubChem (CID 175586966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).