[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone

C29H33N5O2 — CID 59160142

IUPAC[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C29H33N5O2/c35-26(29-12-18-9-19(13-29)11-20(10-18)14-29)15-30-27-22-7-8-34(16-25(22)31-17-32-27)28(36)24-6-5-21-3-1-2-4-23(21)33-24/h1-6,17-20,26,35H,7-16H2,(H,30,31,32)
InChIKeyHNFLIPLPIROUEC-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.21
Rot. Bonds5

About [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone

[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone (PubChem CID 59160142) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone
PubChem CID59160142
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C29H33N5O2/c35-26(29-12-18-9-19(13-29)11-20(10-18)14-29)15-30-27-22-7-8-34(16-25(22)31-17-32-27)28(36)24-6-5-21-3-1-2-4-23(21)33-24/h1-6,17-20,26,35H,7-16H2,(H,30,31,32)
InChIKeyHNFLIPLPIROUEC-UHFFFAOYSA-N
XLogP4.21
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone (CID 59160142) is [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone is O=C(c1ccc2ccccc2n1)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone?
The InChIKey is HNFLIPLPIROUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c35-26(29-12-18-9-19(13-29)11-20(10-18)14-29)15-30-27-22-7-8-34(16-25(22)31-17-32-27)28(36)24-6-5-21-3-1-2-4-23(21)33-24/h1-6,17-20,26,35H,7-16H2,(H,30,31,32).
What are the key properties of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone?
[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone has a molecular weight of 483.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 59160142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).