N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide

C32H41ClN6O5 — CID 166672356

About N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide (PubChem CID 166672356) has the molecular formula C32H41ClN6O5 and a molecular weight of 625.17 g/mol. Its IUPAC name is N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide
• PubChem CID: 166672356
• Molecular Formula: C32H41ClN6O5
• Molecular Weight: 625.17 g/mol
• Exact Mass: 624.28
• IUPAC Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide
• SMILES: CC(C)CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)ccn2)CC1
• InChI: InChI=1S/C32H41ClN6O5/c1-21(2)13-30(41)39-11-6-24(7-12-39)37-29-14-22(5-9-35-29)32(42)36-15-25(40)18-38-10-8-27-23(17-38)3-4-28(31(27)33)43-19-26-16-34-20-44-26/h3-5,9,14,16,20-21,24-25,40H,6-8,10-13,15,17-19H2,1-2H3,(H,35,37)(H,36,42)/t25-/m0/s1
• InChIKey: BBPANENWGJOVMF-VWLOTQADSA-N
• XLogP: 3.90
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide (CID 166672356) is N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide is CC(C)CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)ccn2)CC1.

What is the InChIKey of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide?

The InChIKey is BBPANENWGJOVMF-VWLOTQADSA-N. The full InChI is InChI=1S/C32H41ClN6O5/c1-21(2)13-30(41)39-11-6-24(7-12-39)37-29-14-22(5-9-35-29)32(42)36-15-25(40)18-38-10-8-27-23(17-38)3-4-28(31(27)33)43-19-26-16-34-20-44-26/h3-5,9,14,16,20-21,24-25,40H,6-8,10-13,15,17-19H2,1-2H3,(H,35,37)(H,36,42)/t25-/m0/s1.

What are the key properties of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide?

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide has a molecular weight of 625.17 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 166672356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).