N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C27H30N4O4 — CID 59663250

IUPACN-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(C1COc2ccccc2O1)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C27H30N4O4/c32-25(23-14-34-21-3-1-2-4-22(21)35-23)31-6-5-19-20(13-31)28-15-29-24(19)30-26(33)27-10-16-7-17(11-27)9-18(8-16)12-27/h1-4,15-18,23H,5-14H2,(H,28,29,30,33)
InChIKeyQQBJDBPVRQCGBE-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.36
Rot. Bonds3

About N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663250) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663250
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(C1COc2ccccc2O1)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C27H30N4O4/c32-25(23-14-34-21-3-1-2-4-22(21)35-23)31-6-5-19-20(13-31)28-15-29-24(19)30-26(33)27-10-16-7-17(11-27)9-18(8-16)12-27/h1-4,15-18,23H,5-14H2,(H,28,29,30,33)
InChIKeyQQBJDBPVRQCGBE-UHFFFAOYSA-N
XLogP3.36
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide with MolForge

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Related Compounds

N-(7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)adamantane-1-carboxamide
CID 59663286
N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663582
12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98395470
N-[7-(cyclohexylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663634
N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663333
N-[7-[(3-cyanophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663292
N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663143
2-(1-adamantyl)-N-[7-(2-phenoxyacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 59663531
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 29029650
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one
CID 59160075

Frequently Asked Questions

What is the IUPAC name of N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663250) is N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(C1COc2ccccc2O1)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is QQBJDBPVRQCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-25(23-14-34-21-3-1-2-4-22(21)35-23)31-6-5-19-20(13-31)28-15-29-24(19)30-26(33)27-10-16-7-17(11-27)9-18(8-16)12-27/h1-4,15-18,23H,5-14H2,(H,28,29,30,33).
What are the key properties of N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).