(3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H24N2O4 — CID 100617306

About (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 100617306) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 100617306
• Molecular Formula: C21H24N2O4
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.17
• IUPAC Name: (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NC[C@@H]1CC[C@@H](O)C1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c24-17-8-7-14(10-17)12-22-20(25)18-11-15-4-1-2-5-16(15)13-23(18)21(26)19-6-3-9-27-19/h1-6,9,14,17-18,24H,7-8,10-13H2,(H,22,25)/t14-,17-,18+/m1/s1
• InChIKey: WZDUUVBWZIMGHR-OLMNPRSZSA-N
• XLogP: 2.12
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 100617306) is (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NC[C@@H]1CC[C@@H](O)C1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1.

What is the InChIKey of (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is WZDUUVBWZIMGHR-OLMNPRSZSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-17-8-7-14(10-17)12-22-20(25)18-11-15-4-1-2-5-16(15)13-23(18)21(26)19-6-3-9-27-19/h1-6,9,14,17-18,24H,7-8,10-13H2,(H,22,25)/t14-,17-,18+/m1/s1.

What are the key properties of (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 100617306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).