3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone

C21H24N4O2 — CID 110240779

IUPAC3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1OCCc2ccccc21)N1CCCC1c1ncc2c(n1)CCNC2
InChIInChI=1S/C21H24N4O2/c26-21(19-16-5-2-1-4-14(16)8-11-27-19)25-10-3-6-18(25)20-23-13-15-12-22-9-7-17(15)24-20/h1-2,4-5,13,18-19,22H,3,6-12H2
InChIKeyHMSAMJJEWBXTRA-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.10
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone

3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 110240779) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
PubChem CID110240779
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1OCCc2ccccc21)N1CCCC1c1ncc2c(n1)CCNC2
InChIInChI=1S/C21H24N4O2/c26-21(19-16-5-2-1-4-14(16)8-11-27-19)25-10-3-6-18(25)20-23-13-15-12-22-9-7-17(15)24-20/h1-2,4-5,13,18-19,22H,3,6-12H2
InChIKeyHMSAMJJEWBXTRA-UHFFFAOYSA-N
XLogP2.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone (CID 110240779) is 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone is O=C(C1OCCc2ccccc21)N1CCCC1c1ncc2c(n1)CCNC2.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HMSAMJJEWBXTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-21(19-16-5-2-1-4-14(16)8-11-27-19)25-10-3-6-18(25)20-23-13-15-12-22-9-7-17(15)24-20/h1-2,4-5,13,18-19,22H,3,6-12H2.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone?
3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 364.45 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110240779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).