tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate

C21H32N4O4 — CID 175294362

IUPACtert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
SMILESCC(C)(C)OC=O.CC(C)OC(=O)Nc1cnc2[nH]cc(C3CCNCC3)c2c1
InChIInChI=1S/C16H22N4O2.C5H10O2/c1-10(2)22-16(21)20-12-7-13-14(9-19-15(13)18-8-12)11-3-5-17-6-4-11;1-5(2,3)7-4-6/h7-11,17H,3-6H2,1-2H3,(H,18,19)(H,20,21);4H,1-3H3
InChIKeyWZTCUSYHZCMHPL-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate

tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate (PubChem CID 175294362) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
PubChem CID175294362
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nametert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
SMILESCC(C)(C)OC=O.CC(C)OC(=O)Nc1cnc2[nH]cc(C3CCNCC3)c2c1
InChIInChI=1S/C16H22N4O2.C5H10O2/c1-10(2)22-16(21)20-12-7-13-14(9-19-15(13)18-8-12)11-3-5-17-6-4-11;1-5(2,3)7-4-6/h7-11,17H,3-6H2,1-2H3,(H,18,19)(H,20,21);4H,1-3H3
InChIKeyWZTCUSYHZCMHPL-UHFFFAOYSA-N
XLogP3.94
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 70682466
US9796708, Example 897
CID 90419868
ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate
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(2R)-2-amino-4-methyl-N-[5-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]pentanamide
CID 165404695
(2R)-2-amino-4-methyl-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]pentanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate?
The IUPAC name of tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate (CID 175294362) is tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate.
What is the SMILES notation for tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate?
The canonical SMILES for tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate is CC(C)(C)OC=O.CC(C)OC(=O)Nc1cnc2[nH]cc(C3CCNCC3)c2c1.
What is the InChIKey of tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate?
The InChIKey is WZTCUSYHZCMHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C5H10O2/c1-10(2)22-16(21)20-12-7-13-14(9-19-15(13)18-8-12)11-3-5-17-6-4-11;1-5(2,3)7-4-6/h7-11,17H,3-6H2,1-2H3,(H,18,19)(H,20,21);4H,1-3H3.
What are the key properties of tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate?
tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate has a molecular weight of 404.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate is sourced from PubChem (CID 175294362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).