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

C27H28N4O5S — CID 59663333

IUPACN-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc3oc(=O)ccc3c1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28N4O5S/c32-24-4-1-19-10-20(2-3-23(19)36-24)37(34,35)31-6-5-21-22(14-31)28-15-29-25(21)30-26(33)27-11-16-7-17(12-27)9-18(8-16)13-27/h1-4,10,15-18H,5-9,11-14H2,(H,28,29,30,33)
InChIKeyOZVPVDQQIKVNEV-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.48
Rot. Bonds4

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

N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663333) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663333
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC NameN-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc3oc(=O)ccc3c1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28N4O5S/c32-24-4-1-19-10-20(2-3-23(19)36-24)37(34,35)31-6-5-21-22(14-31)28-15-29-25(21)30-26(33)27-11-16-7-17(12-27)9-18(8-16)13-27/h1-4,10,15-18H,5-9,11-14H2,(H,28,29,30,33)
InChIKeyOZVPVDQQIKVNEV-UHFFFAOYSA-N
XLogP3.48
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663333) is N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc3oc(=O)ccc3c1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is OZVPVDQQIKVNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c32-24-4-1-19-10-20(2-3-23(19)36-24)37(34,35)31-6-5-21-22(14-31)28-15-29-25(21)30-26(33)27-11-16-7-17(12-27)9-18(8-16)13-27/h1-4,10,15-18H,5-9,11-14H2,(H,28,29,30,33).
What are the key properties of N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).