(3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

C21H19N5O2 — CID 175604610

IUPAC(3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)C1
InChIInChI=1S/C21H19N5O2/c27-21(28)14-3-2-8-26(11-14)20-16-9-13(5-6-18(16)24-12-25-20)17-10-23-19-15(17)4-1-7-22-19/h1,4-7,9-10,12,14H,2-3,8,11H2,(H,22,23)(H,27,28)/t14-/m0/s1
InChIKeyZKOOGAFNCCPECB-AWEZNQCLSA-N
MW373.42 g/mol
LogP3.47
Rot. Bonds3

About (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

(3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 175604610) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID175604610
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)C1
InChIInChI=1S/C21H19N5O2/c27-21(28)14-3-2-8-26(11-14)20-16-9-13(5-6-18(16)24-12-25-20)17-10-23-19-15(17)4-1-7-22-19/h1,4-7,9-10,12,14H,2-3,8,11H2,(H,22,23)(H,27,28)/t14-/m0/s1
InChIKeyZKOOGAFNCCPECB-AWEZNQCLSA-N
XLogP3.47
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (CID 175604610) is (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)C1.
What is the InChIKey of (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is ZKOOGAFNCCPECB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-21(28)14-3-2-8-26(11-14)20-16-9-13(5-6-18(16)24-12-25-20)17-10-23-19-15(17)4-1-7-22-19/h1,4-7,9-10,12,14H,2-3,8,11H2,(H,22,23)(H,27,28)/t14-/m0/s1.
What are the key properties of (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
(3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 175604610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).