1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid

C22H22N2O4 — CID 139919907

IUPAC1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid
SMILESO=C(O)N(C(=O)c1ccc2c(c1)CCO2)c1ccc2c(c1)C1CCCN1CC2
InChIInChI=1S/C22H22N2O4/c25-21(16-4-6-20-15(12-16)8-11-28-20)24(22(26)27)17-5-3-14-7-10-23-9-1-2-19(23)18(14)13-17/h3-6,12-13,19H,1-2,7-11H2,(H,26,27)
InChIKeyAYAKEOVLAQBTPQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.64
Rot. Bonds2

About 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid

1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid (PubChem CID 139919907) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid.

Molecular Properties

Compound Name1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid
PubChem CID139919907
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid
SMILESO=C(O)N(C(=O)c1ccc2c(c1)CCO2)c1ccc2c(c1)C1CCCN1CC2
InChIInChI=1S/C22H22N2O4/c25-21(16-4-6-20-15(12-16)8-11-28-20)24(22(26)27)17-5-3-14-7-10-23-9-1-2-19(23)18(14)13-17/h3-6,12-13,19H,1-2,7-11H2,(H,26,27)
InChIKeyAYAKEOVLAQBTPQ-UHFFFAOYSA-N
XLogP3.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2-(4-cyclopropylpiperazin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 61440412
2,3-dihydro-1-benzofuran-5-yl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948031
2,3-dihydro-1-benzofuran-5-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 62718081
1-(azetidin-1-yl)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 105471084
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]acetic acid
CID 78979831
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63394188
2-(3-aminopyrrolidin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 63068559

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid?
The IUPAC name of 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid (CID 139919907) is 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid.
What is the SMILES notation for 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid?
The canonical SMILES for 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid is O=C(O)N(C(=O)c1ccc2c(c1)CCO2)c1ccc2c(c1)C1CCCN1CC2.
What is the InChIKey of 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid?
The InChIKey is AYAKEOVLAQBTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21(16-4-6-20-15(12-16)8-11-28-20)24(22(26)27)17-5-3-14-7-10-23-9-1-2-19(23)18(14)13-17/h3-6,12-13,19H,1-2,7-11H2,(H,26,27).
What are the key properties of 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid?
1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid has a molecular weight of 378.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl(2,3-dihydro-1-benzofuran-5-carbonyl)carbamic acid is sourced from PubChem (CID 139919907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).