2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide

C29H42N6O4 — CID 118553868

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(OCCN(C)C)n2)CC1
InChIInChI=1S/C29H42N6O4/c1-21(36)35-12-9-25(10-13-35)31-27-16-24(17-28(32-27)39-15-14-33(2)3)29(38)30-18-26(37)20-34-11-8-22-6-4-5-7-23(22)19-34/h4-7,16-17,25-26,37H,8-15,18-20H2,1-3H3,(H,30,38)(H,31,32)/t26-/m0/s1
InChIKeyDFFAELOXOIKUOA-SANMLTNESA-N
MW538.69 g/mol
LogP1.59
Rot. Bonds11

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide (PubChem CID 118553868) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide
PubChem CID118553868
Molecular FormulaC29H42N6O4
Molecular Weight538.69 g/mol
Exact Mass538.33
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(OCCN(C)C)n2)CC1
InChIInChI=1S/C29H42N6O4/c1-21(36)35-12-9-25(10-13-35)31-27-16-24(17-28(32-27)39-15-14-33(2)3)29(38)30-18-26(37)20-34-11-8-22-6-4-5-7-23(22)19-34/h4-7,16-17,25-26,37H,8-15,18-20H2,1-3H3,(H,30,38)(H,31,32)/t26-/m0/s1
InChIKeyDFFAELOXOIKUOA-SANMLTNESA-N
XLogP1.59
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide (CID 118553868) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc(OCCN(C)C)n2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide?
The InChIKey is DFFAELOXOIKUOA-SANMLTNESA-N. The full InChI is InChI=1S/C29H42N6O4/c1-21(36)35-12-9-25(10-13-35)31-27-16-24(17-28(32-27)39-15-14-33(2)3)29(38)30-18-26(37)20-34-11-8-22-6-4-5-7-23(22)19-34/h4-7,16-17,25-26,37H,8-15,18-20H2,1-3H3,(H,30,38)(H,31,32)/t26-/m0/s1.
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide?
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide has a molecular weight of 538.69 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxamide is sourced from PubChem (CID 118553868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).