(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

C28H33N3O3 — CID 99755123

IUPAC(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCCC[C@H]2C)[C@@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C28H33N3O3/c1-19-10-8-9-15-30(19)28(33)25-21-12-4-5-13-22(21)27(32)31(16-17-34-3)26(25)23-18-29(2)24-14-7-6-11-20(23)24/h4-7,11-14,18-19,25-26H,8-10,15-17H2,1-3H3/t19-,25+,26+/m1/s1
InChIKeyDBEIVIPKBKRZAI-PBXQCXKZSA-N
MW459.59 g/mol
LogP4.51
Rot. Bonds5

About (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 99755123) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
PubChem CID99755123
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCCC[C@H]2C)[C@@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C28H33N3O3/c1-19-10-8-9-15-30(19)28(33)25-21-12-4-5-13-22(21)27(32)31(16-17-34-3)26(25)23-18-29(2)24-14-7-6-11-20(23)24/h4-7,11-14,18-19,25-26H,8-10,15-17H2,1-3H3/t19-,25+,26+/m1/s1
InChIKeyDBEIVIPKBKRZAI-PBXQCXKZSA-N
XLogP4.51
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999652
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71169012
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 15995298
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 143540174
(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 94850577
2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 15999006
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71169040
4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71168944
2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15994237
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (CID 99755123) is (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCCC[C@H]2C)[C@@H]1c1cn(C)c2ccccc12.
What is the InChIKey of (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DBEIVIPKBKRZAI-PBXQCXKZSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-10-8-9-15-30(19)28(33)25-21-12-4-5-13-22(21)27(32)31(16-17-34-3)26(25)23-18-29(2)24-14-7-6-11-20(23)24/h4-7,11-14,18-19,25-26H,8-10,15-17H2,1-3H3/t19-,25+,26+/m1/s1.
What are the key properties of (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 459.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 99755123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).