methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H31N3O5 — CID 55411212

IUPACmethyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C23H31N3O5/c1-30-23(29)20-14-18-4-2-3-5-19(18)15-26(20)21(27)16-24-8-6-17(7-9-24)22(28)25-10-12-31-13-11-25/h2-5,17,20H,6-16H2,1H3
InChIKeyTWMAUEKFEKNJJR-UHFFFAOYSA-N
MW429.52 g/mol
LogP0.68
Rot. Bonds4

About methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55411212) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55411212
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namemethyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C23H31N3O5/c1-30-23(29)20-14-18-4-2-3-5-19(18)15-26(20)21(27)16-24-8-6-17(7-9-24)22(28)25-10-12-31-13-11-25/h2-5,17,20H,6-16H2,1H3
InChIKeyTWMAUEKFEKNJJR-UHFFFAOYSA-N
XLogP0.68
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410979
[1-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 97192479
methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410566
methyl (3S)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776377
methyl (3R)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 52537618
methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776376
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75671920
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2476653
methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55530111
1-(4-benzylpiperazin-1-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55446651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55411212) is methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CN1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is TWMAUEKFEKNJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-30-23(29)20-14-18-4-2-3-5-19(18)15-26(20)21(27)16-24-8-6-17(7-9-24)22(28)25-10-12-31-13-11-25/h2-5,17,20H,6-16H2,1H3.
What are the key properties of methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55411212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).