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

C27H34N4O2 — CID 59663143

IUPACN-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCCOc1cccc(CN2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C27H34N4O2/c1-2-33-22-5-3-4-18(11-22)15-31-7-6-23-24(16-31)28-17-29-25(23)30-26(32)27-12-19-8-20(13-27)10-21(9-19)14-27/h3-5,11,17,19-21H,2,6-10,12-16H2,1H3,(H,28,29,30,32)
InChIKeyFDMKVNAORQFKQP-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.59
Rot. Bonds6

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

N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663143) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663143
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCCOc1cccc(CN2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C27H34N4O2/c1-2-33-22-5-3-4-18(11-22)15-31-7-6-23-24(16-31)28-17-29-25(23)30-26(32)27-12-19-8-20(13-27)10-21(9-19)14-27/h3-5,11,17,19-21H,2,6-10,12-16H2,1H3,(H,28,29,30,32)
InChIKeyFDMKVNAORQFKQP-UHFFFAOYSA-N
XLogP4.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663143) is N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is CCOc1cccc(CN2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1.
What is the InChIKey of N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is FDMKVNAORQFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-33-22-5-3-4-18(11-22)15-31-7-6-23-24(16-31)28-17-29-25(23)30-26(32)27-12-19-8-20(13-27)10-21(9-19)14-27/h3-5,11,17,19-21H,2,6-10,12-16H2,1H3,(H,28,29,30,32).
What are the key properties of N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).