3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline

C31H31N5 — CID 58257351

IUPAC3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline
SMILESC1=C(c2cnc3cc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cn4)ccc3c2)CC(C2CCCC2)=N1
InChIInChI=1S/C31H31N5/c1-2-5-20(4-1)29-14-26(19-34-29)24-12-21-7-8-22(13-30(21)35-17-24)27-10-9-23(16-33-27)25-15-31(36-18-25)28-6-3-11-32-28/h7-10,12-13,16-20,28,32H,1-6,11,14-15H2/t28-/m0/s1
InChIKeyGFTLINXRBFMZSI-NDEPHWFRSA-N
MW473.62 g/mol
LogP6.61
Rot. Bonds5

About 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline

3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline (PubChem CID 58257351) has the molecular formula C31H31N5 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline.

Molecular Properties

Compound Name3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline
PubChem CID58257351
Molecular FormulaC31H31N5
Molecular Weight473.62 g/mol
Exact Mass473.26
IUPAC Name3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline
SMILESC1=C(c2cnc3cc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cn4)ccc3c2)CC(C2CCCC2)=N1
InChIInChI=1S/C31H31N5/c1-2-5-20(4-1)29-14-26(19-34-29)24-12-21-7-8-22(13-30(21)35-17-24)27-10-9-23(16-33-27)25-15-31(36-18-25)28-6-3-11-32-28/h7-10,12-13,16-20,28,32H,1-6,11,14-15H2/t28-/m0/s1
InChIKeyGFTLINXRBFMZSI-NDEPHWFRSA-N
XLogP6.61
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline?
The IUPAC name of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline (CID 58257351) is 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline.
What is the SMILES notation for 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline?
The canonical SMILES for 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline is C1=C(c2cnc3cc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cn4)ccc3c2)CC(C2CCCC2)=N1.
What is the InChIKey of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline?
The InChIKey is GFTLINXRBFMZSI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31N5/c1-2-5-20(4-1)29-14-26(19-34-29)24-12-21-7-8-22(13-30(21)35-17-24)27-10-9-23(16-33-27)25-15-31(36-18-25)28-6-3-11-32-28/h7-10,12-13,16-20,28,32H,1-6,11,14-15H2/t28-/m0/s1.
What are the key properties of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline?
3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline has a molecular weight of 473.62 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline is sourced from PubChem (CID 58257351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).