1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea

C24H31N3O3 — CID 51961727

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)[C@H](CN1CCc2ccccc2C1)NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H31N3O3/c1-24(2,3)22(15-27-11-10-18-6-4-5-7-19(18)14-27)26-23(28)25-13-17-8-9-20-21(12-17)30-16-29-20/h4-9,12,22H,10-11,13-16H2,1-3H3,(H2,25,26,28)/t22-/m0/s1
InChIKeyBMDFZRATMIRXRR-QFIPXVFZSA-N
MW409.53 g/mol
LogP3.69
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 51961727) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea
PubChem CID51961727
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)[C@H](CN1CCc2ccccc2C1)NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H31N3O3/c1-24(2,3)22(15-27-11-10-18-6-4-5-7-19(18)14-27)26-23(28)25-13-17-8-9-20-21(12-17)30-16-29-20/h4-9,12,22H,10-11,13-16H2,1-3H3,(H2,25,26,28)/t22-/m0/s1
InChIKeyBMDFZRATMIRXRR-QFIPXVFZSA-N
XLogP3.69
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 123282403
N-[2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 78886795
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
CID 60568401
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109136651
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 52569463
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
CID 95760870
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
1-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 131904680

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea (CID 51961727) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea is CC(C)(C)[C@H](CN1CCc2ccccc2C1)NC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea?
The InChIKey is BMDFZRATMIRXRR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-24(2,3)22(15-27-11-10-18-6-4-5-7-19(18)14-27)26-23(28)25-13-17-8-9-20-21(12-17)30-16-29-20/h4-9,12,22H,10-11,13-16H2,1-3H3,(H2,25,26,28)/t22-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 409.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 51961727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).