1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile

C24H24N4O — CID 171606427

About 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile

1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile (PubChem CID 171606427) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile
• PubChem CID: 171606427
• Molecular Formula: C24H24N4O
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.20
• IUPAC Name: 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2c[nH]c3ncc(-c4cc5c(c([C@@H]6CCCN6)c4)COCC5)cc23)CC1
• InChI: InChI=1S/C24H24N4O/c25-14-24(4-5-24)21-12-28-23-19(21)10-17(11-27-23)16-8-15-3-7-29-13-20(15)18(9-16)22-2-1-6-26-22/h8-12,22,26H,1-7,13H2,(H,27,28)/t22-/m0/s1
• InChIKey: OALSQPJAHGRTPI-QFIPXVFZSA-N
• XLogP: 4.28
• TPSA: 73.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile (CID 171606427) is 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile is N#CC1(c2c[nH]c3ncc(-c4cc5c(c([C@@H]6CCCN6)c4)COCC5)cc23)CC1.

What is the InChIKey of 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile?

The InChIKey is OALSQPJAHGRTPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O/c25-14-24(4-5-24)21-12-28-23-19(21)10-17(11-27-23)16-8-15-3-7-29-13-20(15)18(9-16)22-2-1-6-26-22/h8-12,22,26H,1-7,13H2,(H,27,28)/t22-/m0/s1.

What are the key properties of 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile?

1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 384.48 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171606427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).