(3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C22H35N3O2 — CID 134355483

IUPAC(3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CN1CCC(C)CC1)C(C)C)C2
InChIInChI=1S/C22H35N3O2/c1-15(2)21(14-25-9-7-16(3)8-10-25)24-22(26)20-12-17-5-6-19(27-4)11-18(17)13-23-20/h5-6,11,15-16,20-21,23H,7-10,12-14H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyRZFJGNOPKLLRRL-NHCUHLMSSA-N
MW373.54 g/mol
LogP2.58
Rot. Bonds6

About (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355483) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355483
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CN1CCC(C)CC1)C(C)C)C2
InChIInChI=1S/C22H35N3O2/c1-15(2)21(14-25-9-7-16(3)8-10-25)24-22(26)20-12-17-5-6-19(27-4)11-18(17)13-23-20/h5-6,11,15-16,20-21,23H,7-10,12-14H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyRZFJGNOPKLLRRL-NHCUHLMSSA-N
XLogP2.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134355483) is (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CN1CCC(C)CC1)C(C)C)C2.
What is the InChIKey of (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is RZFJGNOPKLLRRL-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-15(2)21(14-25-9-7-16(3)8-10-25)24-22(26)20-12-17-5-6-19(27-4)11-18(17)13-23-20/h5-6,11,15-16,20-21,23H,7-10,12-14H2,1-4H3,(H,24,26)/t20-,21-/m1/s1.
What are the key properties of (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-methoxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).