N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C26H31N3O4 — CID 4975415

IUPACN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCC(CNC(=O)C2Cc3ccccc3CN2)CC1
InChIInChI=1S/C26H31N3O4/c30-25(29-21-9-10-23-24(14-21)33-12-11-32-23)18-7-5-17(6-8-18)15-28-26(31)22-13-19-3-1-2-4-20(19)16-27-22/h1-4,9-10,14,17-18,22,27H,5-8,11-13,15-16H2,(H,28,31)(H,29,30)
InChIKeyPJVKHLYIIQDCEK-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.03
Rot. Bonds5

About N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 4975415) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID4975415
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCC(CNC(=O)C2Cc3ccccc3CN2)CC1
InChIInChI=1S/C26H31N3O4/c30-25(29-21-9-10-23-24(14-21)33-12-11-32-23)18-7-5-17(6-8-18)15-28-26(31)22-13-19-3-1-2-4-20(19)16-27-22/h1-4,9-10,14,17-18,22,27H,5-8,11-13,15-16H2,(H,28,31)(H,29,30)
InChIKeyPJVKHLYIIQDCEK-UHFFFAOYSA-N
XLogP3.03
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 51645949
(3R)-N-[(2R,3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894641
(3R)-N-[[4-[(2,4-dimethylphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909822
(3R)-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40818190
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-[[4-(furan-2-ylmethylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4904028
N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 115733933
(3S)-N-[(2S,3S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40870565
(3R)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40805767
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119266213
(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896399
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 66031472

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 4975415) is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCC(CNC(=O)C2Cc3ccccc3CN2)CC1.
What is the InChIKey of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is PJVKHLYIIQDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-25(29-21-9-10-23-24(14-21)33-12-11-32-23)18-7-5-17(6-8-18)15-28-26(31)22-13-19-3-1-2-4-20(19)16-27-22/h1-4,9-10,14,17-18,22,27H,5-8,11-13,15-16H2,(H,28,31)(H,29,30).
What are the key properties of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 4975415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).