N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide

C29H38N4O4 — CID 162731081

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc3c(c2)OCCO3)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21
InChIInChI=1S/C29H38N4O4/c1-29(2)20-33(28(34)30-22-3-6-26-27(18-22)37-16-15-36-26)19-21-17-24(4-5-25(21)29)31-9-7-23(8-10-31)32-11-13-35-14-12-32/h3-6,17-18,23H,7-16,19-20H2,1-2H3,(H,30,34)
InChIKeyWVJILHIDOYGRJR-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.08
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide (PubChem CID 162731081) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide
PubChem CID162731081
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc3c(c2)OCCO3)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21
InChIInChI=1S/C29H38N4O4/c1-29(2)20-33(28(34)30-22-3-6-26-27(18-22)37-16-15-36-26)19-21-17-24(4-5-25(21)29)31-9-7-23(8-10-31)32-11-13-35-14-12-32/h3-6,17-18,23H,7-16,19-20H2,1-2H3,(H,30,34)
InChIKeyWVJILHIDOYGRJR-UHFFFAOYSA-N
XLogP4.08
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731181
7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731180
cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone
CID 162731128
N-cyclopentyl-7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxamide
CID 162731126
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114068
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxamide
CID 71845719
(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 94820143
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 11613326
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
CID 163339502
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2,2-dimethylmorpholine-4-carboxamide
CID 95300473
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2,2-dimethylmorpholine-4-carboxamide
CID 95057139

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide (CID 162731081) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide is CC1(C)CN(C(=O)Nc2ccc3c(c2)OCCO3)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide?
The InChIKey is WVJILHIDOYGRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-29(2)20-33(28(34)30-22-3-6-26-27(18-22)37-16-15-36-26)19-21-17-24(4-5-25(21)29)31-9-7-23(8-10-31)32-11-13-35-14-12-32/h3-6,17-18,23H,7-16,19-20H2,1-2H3,(H,30,34).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 162731081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).