2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one

C25H29N5O2 — CID 139468047

IUPAC2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(Nc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1
InChIInChI=1S/C25H29N5O2/c1-28-15-22(13-26-28)27-21-7-6-19-9-11-30(25(32)24(19)12-21)17-23(31)16-29-10-8-18-4-2-3-5-20(18)14-29/h2-7,12-13,15,23,27,31H,8-11,14,16-17H2,1H3/t23-/m0/s1
InChIKeyRMCXWGKWLAZNAS-QHCPKHFHSA-N
MW431.54 g/mol
LogP2.58
Rot. Bonds6

About 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one (PubChem CID 139468047) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
PubChem CID139468047
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(Nc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1
InChIInChI=1S/C25H29N5O2/c1-28-15-22(13-26-28)27-21-7-6-19-9-11-30(25(32)24(19)12-21)17-23(31)16-29-10-8-18-4-2-3-5-20(18)14-29/h2-7,12-13,15,23,27,31H,8-11,14,16-17H2,1H3/t23-/m0/s1
InChIKeyRMCXWGKWLAZNAS-QHCPKHFHSA-N
XLogP2.58
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 155425843
4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155410540
CID 163883246
CID 163883246
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 158888038
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483825
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
CID 165391608
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
CID 155454407
7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
CID 175340157

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one (CID 139468047) is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one is Cn1cc(Nc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1.
What is the InChIKey of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RMCXWGKWLAZNAS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-28-15-22(13-26-28)27-21-7-6-19-9-11-30(25(32)24(19)12-21)17-23(31)16-29-10-8-18-4-2-3-5-20(18)14-29/h2-7,12-13,15,23,27,31H,8-11,14,16-17H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one has a molecular weight of 431.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 139468047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).