[2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone

C24H30N4O2 — CID 159336770

IUPAC[2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
SMILESO=C(N1CCc2cnc(CC3CCOCC3)nc2C1)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C24H30N4O2/c29-24(28-11-4-7-22(28)19-5-2-1-3-6-19)27-12-8-20-16-25-23(26-21(20)17-27)15-18-9-13-30-14-10-18/h1-3,5-6,16,18,22H,4,7-15,17H2/t22-/m0/s1
InChIKeyLFQJPYJGVHHGPD-QFIPXVFZSA-N
MW406.53 g/mol
LogP3.76
Rot. Bonds3

About [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone

[2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone (PubChem CID 159336770) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
PubChem CID159336770
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name[2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
SMILESO=C(N1CCc2cnc(CC3CCOCC3)nc2C1)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C24H30N4O2/c29-24(28-11-4-7-22(28)19-5-2-1-3-6-19)27-12-8-20-16-25-23(26-21(20)17-27)15-18-9-13-30-14-10-18/h1-3,5-6,16,18,22H,4,7-15,17H2/t22-/m0/s1
InChIKeyLFQJPYJGVHHGPD-QFIPXVFZSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone (CID 159336770) is [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone is O=C(N1CCc2cnc(CC3CCOCC3)nc2C1)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
The InChIKey is LFQJPYJGVHHGPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-24(28-11-4-7-22(28)19-5-2-1-3-6-19)27-12-8-20-16-25-23(26-21(20)17-27)15-18-9-13-30-14-10-18/h1-3,5-6,16,18,22H,4,7-15,17H2/t22-/m0/s1.
What are the key properties of [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
[2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone has a molecular weight of 406.53 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 159336770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).