1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one

C31H31N5O3 — CID 155210730

IUPAC1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1cc2c(-c3cncc(-c4ccc(N5CCCC5=O)cc4)c3)ccnc2[nH]1)N1CCCC(O)(C2CC2)C1
InChIInChI=1S/C31H31N5O3/c37-28-3-1-14-36(28)24-8-4-20(5-9-24)21-15-22(18-32-17-21)25-10-12-33-29-26(25)16-27(34-29)30(38)35-13-2-11-31(39,19-35)23-6-7-23/h4-5,8-10,12,15-18,23,39H,1-3,6-7,11,13-14,19H2,(H,33,34)
InChIKeyJVBXWEQUFAAUPE-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one

1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one (PubChem CID 155210730) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one
PubChem CID155210730
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1cc2c(-c3cncc(-c4ccc(N5CCCC5=O)cc4)c3)ccnc2[nH]1)N1CCCC(O)(C2CC2)C1
InChIInChI=1S/C31H31N5O3/c37-28-3-1-14-36(28)24-8-4-20(5-9-24)21-15-22(18-32-17-21)25-10-12-33-29-26(25)16-27(34-29)30(38)35-13-2-11-31(39,19-35)23-6-7-23/h4-5,8-10,12,15-18,23,39H,1-3,6-7,11,13-14,19H2,(H,33,34)
InChIKeyJVBXWEQUFAAUPE-UHFFFAOYSA-N
XLogP4.80
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one (CID 155210730) is 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one is O=C(c1cc2c(-c3cncc(-c4ccc(N5CCCC5=O)cc4)c3)ccnc2[nH]1)N1CCCC(O)(C2CC2)C1.
What is the InChIKey of 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The InChIKey is JVBXWEQUFAAUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c37-28-3-1-14-36(28)24-8-4-20(5-9-24)21-15-22(18-32-17-21)25-10-12-33-29-26(25)16-27(34-29)30(38)35-13-2-11-31(39,19-35)23-6-7-23/h4-5,8-10,12,15-18,23,39H,1-3,6-7,11,13-14,19H2,(H,33,34).
What are the key properties of 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one has a molecular weight of 521.62 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(3-cyclopropyl-3-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155210730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).