benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate

C32H44N4O4 — CID 167214009

IUPACbenzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1NCCCCC1C1CCCN(C(=O)NCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C32H44N4O4/c37-28(22-35-18-15-25-11-4-5-12-26(25)20-35)19-34-32(39)36-17-8-13-27(21-36)29-14-6-7-16-33-30(29)31(38)40-23-24-9-2-1-3-10-24/h1-5,9-12,27-30,33,37H,6-8,13-23H2,(H,34,39)
InChIKeyMQCHROKWRLSOCQ-UHFFFAOYSA-N
MW548.73 g/mol
LogP3.33
Rot. Bonds8

About benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate

benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate (PubChem CID 167214009) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate
PubChem CID167214009
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Namebenzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1NCCCCC1C1CCCN(C(=O)NCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C32H44N4O4/c37-28(22-35-18-15-25-11-4-5-12-26(25)20-35)19-34-32(39)36-17-8-13-27(21-36)29-14-6-7-16-33-30(29)31(38)40-23-24-9-2-1-3-10-24/h1-5,9-12,27-30,33,37H,6-8,13-23H2,(H,34,39)
InChIKeyMQCHROKWRLSOCQ-UHFFFAOYSA-N
XLogP3.33
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1H-imidazol-4-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
CID 142428276
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
CID 162157988
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
CID 142428249
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[3-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide
CID 142428251
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide
CID 167692979
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 142428388
benzyl 3-(2-aminocyclopropyl)piperidine-1-carboxylate
CID 130138209

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate?
The IUPAC name of benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate (CID 167214009) is benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate.
What is the SMILES notation for benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate?
The canonical SMILES for benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate is O=C(OCc1ccccc1)C1NCCCCC1C1CCCN(C(=O)NCC(O)CN2CCc3ccccc3C2)C1.
What is the InChIKey of benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate?
The InChIKey is MQCHROKWRLSOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c37-28(22-35-18-15-25-11-4-5-12-26(25)20-35)19-34-32(39)36-17-8-13-27(21-36)29-14-6-7-16-33-30(29)31(38)40-23-24-9-2-1-3-10-24/h1-5,9-12,27-30,33,37H,6-8,13-23H2,(H,34,39).
What are the key properties of benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate?
benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate has a molecular weight of 548.73 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate is sourced from PubChem (CID 167214009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).