(5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate

C21H24ClN3O4S — CID 69102885

IUPAC(5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCN1CCc2cc(C(=O)N3CC(CO)C(NC(=O)Oc4ccc(Cl)s4)C3)ccc2C1
InChIInChI=1S/C21H24ClN3O4S/c1-24-7-6-13-8-14(2-3-15(13)9-24)20(27)25-10-16(12-26)17(11-25)23-21(28)29-19-5-4-18(22)30-19/h2-5,8,16-17,26H,6-7,9-12H2,1H3,(H,23,28)
InChIKeyQMLCNBGXAASKID-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.61
Rot. Bonds4

About (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate

(5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate (PubChem CID 69102885) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate
PubChem CID69102885
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name(5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCN1CCc2cc(C(=O)N3CC(CO)C(NC(=O)Oc4ccc(Cl)s4)C3)ccc2C1
InChIInChI=1S/C21H24ClN3O4S/c1-24-7-6-13-8-14(2-3-15(13)9-24)20(27)25-10-16(12-26)17(11-25)23-21(28)29-19-5-4-18(22)30-19/h2-5,8,16-17,26H,6-7,9-12H2,1H3,(H,23,28)
InChIKeyQMLCNBGXAASKID-UHFFFAOYSA-N
XLogP2.61
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 68590313
(5-chlorothiophen-2-yl) N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 70893727
(5-chlorothiophen-2-yl) N-[(3R,5S)-1-(6,8-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)-5-(methoxymethyl)pyrrolidin-3-yl]carbamate
CID 70893677
5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25020171
(5-chlorothiophen-2-yl) N-[(2R)-4-acetamido-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]carbamate
CID 67458008
(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate
CID 67455995
(5-chlorothiophen-2-yl) N-[3-(4-methoxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67454364
2,3-dihydro-1H-inden-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133112271
(2-methyl-1,3-dihydroisoindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 59274108
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
1-(2-methyl-1,3-dihydroisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 84613952
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 110108414

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate (CID 69102885) is (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate is CN1CCc2cc(C(=O)N3CC(CO)C(NC(=O)Oc4ccc(Cl)s4)C3)ccc2C1.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate?
The InChIKey is QMLCNBGXAASKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-24-7-6-13-8-14(2-3-15(13)9-24)20(27)25-10-16(12-26)17(11-25)23-21(28)29-19-5-4-18(22)30-19/h2-5,8,16-17,26H,6-7,9-12H2,1H3,(H,23,28).
What are the key properties of (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate?
(5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate has a molecular weight of 449.96 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69102885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).