benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate

C22H25N3O3 — CID 58622394

IUPACbenzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)C2Cc3ccccc3CN2)CC1
InChIInChI=1S/C22H25N3O3/c26-21(20-14-18-8-4-5-9-19(18)15-23-20)24-10-12-25(13-11-24)22(27)28-16-17-6-2-1-3-7-17/h1-9,20,23H,10-16H2
InChIKeyRNLDBTZQHXPWMT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.18
Rot. Bonds3

About benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate

benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate (PubChem CID 58622394) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
PubChem CID58622394
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namebenzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)C2Cc3ccccc3CN2)CC1
InChIInChI=1S/C22H25N3O3/c26-21(20-14-18-8-4-5-9-19(18)15-23-20)24-10-12-25(13-11-24)22(27)28-16-17-6-2-1-3-7-17/h1-9,20,23H,10-16H2
InChIKeyRNLDBTZQHXPWMT-UHFFFAOYSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
benzyl aziridine-1-carboxylate;silane
CID 158496499
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
benzyl 4-[(4R)-2-oxo-1,3-oxazolidine-4-carbonyl]piperazine-1-carboxylate
CID 166253195
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 46998185
(4-methoxypiperidin-1-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61156076

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate (CID 58622394) is benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)C2Cc3ccccc3CN2)CC1.
What is the InChIKey of benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is RNLDBTZQHXPWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21(20-14-18-8-4-5-9-19(18)15-23-20)24-10-12-25(13-11-24)22(27)28-16-17-6-2-1-3-7-17/h1-9,20,23H,10-16H2.
What are the key properties of benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate?
benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58622394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).