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

C27H40N4O2 — CID 59663582

IUPACN-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCC(CC(=O)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1)CC(C)(C)C
InChIInChI=1S/C27H40N4O2/c1-17(11-26(2,3)4)7-23(32)31-6-5-21-22(15-31)28-16-29-24(21)30-25(33)27-12-18-8-19(13-27)10-20(9-18)14-27/h16-20H,5-15H2,1-4H3,(H,28,29,30,33)
InChIKeyRMTLTOFVDYLZLX-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.98
Rot. Bonds5

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

N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663582) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663582
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC NameN-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCC(CC(=O)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1)CC(C)(C)C
InChIInChI=1S/C27H40N4O2/c1-17(11-26(2,3)4)7-23(32)31-6-5-21-22(15-31)28-16-29-24(21)30-25(33)27-12-18-8-19(13-27)10-20(9-18)14-27/h16-20H,5-15H2,1-4H3,(H,28,29,30,33)
InChIKeyRMTLTOFVDYLZLX-UHFFFAOYSA-N
XLogP4.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663582) is N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is CC(CC(=O)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1)CC(C)(C)C.
What is the InChIKey of N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is RMTLTOFVDYLZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-17(11-26(2,3)4)7-23(32)31-6-5-21-22(15-31)28-16-29-24(21)30-25(33)27-12-18-8-19(13-27)10-20(9-18)14-27/h16-20H,5-15H2,1-4H3,(H,28,29,30,33).
What are the key properties of N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 452.64 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3,5,5-trimethylhexanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).