1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide

C29H40N6O3 — CID 139511544

IUPAC1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1
InChIInChI=1S/C29H40N6O3/c1-31(2)28(37)23-10-13-33(14-11-23)26-8-7-25(30-17-26)19-34-15-16-35(29(34)38)21-27(36)20-32-12-9-22-5-3-4-6-24(22)18-32/h3-8,17,23,27,36H,9-16,18-21H2,1-2H3/t27-/m1/s1
InChIKeyPTODHIYYLRNCOY-HHHXNRCGSA-N
MW520.68 g/mol
LogP2.04
Rot. Bonds8

About 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide

1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 139511544) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID139511544
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1
InChIInChI=1S/C29H40N6O3/c1-31(2)28(37)23-10-13-33(14-11-23)26-8-7-25(30-17-26)19-34-15-16-35(29(34)38)21-27(36)20-32-12-9-22-5-3-4-6-24(22)18-32/h3-8,17,23,27,36H,9-16,18-21H2,1-2H3/t27-/m1/s1
InChIKeyPTODHIYYLRNCOY-HHHXNRCGSA-N
XLogP2.04
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

PF-04979064
CID 46866705
1-(2-hydroxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49864903
1-(2-isopropoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49864938
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(5-morpholinopyridin-3-yl)piperazin-2-one
CID 76684525
US11365205, Example 98
CID 139512959
1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 139519909
US11365205, Example 62
CID 139526855
US11365205, Example 40
CID 139526962
US11365205, Example 77
CID 139527166
US11365205, Example 58
CID 149212262
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one
CID 166637170
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 76684726

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide (CID 139511544) is 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1.
What is the InChIKey of 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is PTODHIYYLRNCOY-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-31(2)28(37)23-10-13-33(14-11-23)26-8-7-25(30-17-26)19-34-15-16-35(29(34)38)21-27(36)20-32-12-9-22-5-3-4-6-24(22)18-32/h3-8,17,23,27,36H,9-16,18-21H2,1-2H3/t27-/m1/s1.
What are the key properties of 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 139511544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).