2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide

C28H37N5O3 — CID 123405582

About 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide

2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide (PubChem CID 123405582) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
• PubChem CID: 123405582
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
• SMILES: O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(NC2CCN(C(=O)C3CCC3)CC2)c1
• InChI: InChI=1S/C28H37N5O3/c34-25(19-32-13-9-20-4-1-2-5-23(20)18-32)17-30-27(35)22-8-12-29-26(16-22)31-24-10-14-33(15-11-24)28(36)21-6-3-7-21/h1-2,4-5,8,12,16,21,24-25,34H,3,6-7,9-11,13-15,17-19H2,(H,29,31)(H,30,35)
• InChIKey: UEHWBSZJHFOJPX-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide?

The IUPAC name of 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide (CID 123405582) is 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(NC2CCN(C(=O)C3CCC3)CC2)c1.

What is the InChIKey of 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide?

The InChIKey is UEHWBSZJHFOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c34-25(19-32-13-9-20-4-1-2-5-23(20)18-32)17-30-27(35)22-8-12-29-26(16-22)31-24-10-14-33(15-11-24)28(36)21-6-3-7-21/h1-2,4-5,8,12,16,21,24-25,34H,3,6-7,9-11,13-15,17-19H2,(H,29,31)(H,30,35).

What are the key properties of 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide?

2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide is sourced from PubChem (CID 123405582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).