[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

C22H26N4O2 — CID 92584750

IUPAC[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1Cc2cc(C(=O)N3CCC[C@H](c4ncc5c(n4)CCNC5)C3)ccc2O1
InChIInChI=1S/C22H26N4O2/c1-14-9-17-10-15(4-5-20(17)28-14)22(27)26-8-2-3-16(13-26)21-24-12-18-11-23-7-6-19(18)25-21/h4-5,10,12,14,16,23H,2-3,6-9,11,13H2,1H3/t14-,16+/m1/s1
InChIKeyFWOWRNZPEXRRCB-ZBFHGGJFSA-N
MW378.48 g/mol
LogP2.47
Rot. Bonds2

About [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 92584750) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
PubChem CID92584750
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1Cc2cc(C(=O)N3CCC[C@H](c4ncc5c(n4)CCNC5)C3)ccc2O1
InChIInChI=1S/C22H26N4O2/c1-14-9-17-10-15(4-5-20(17)28-14)22(27)26-8-2-3-16(13-26)21-24-12-18-11-23-7-6-19(18)25-21/h4-5,10,12,14,16,23H,2-3,6-9,11,13H2,1H3/t14-,16+/m1/s1
InChIKeyFWOWRNZPEXRRCB-ZBFHGGJFSA-N
XLogP2.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (CID 92584750) is [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is C[C@@H]1Cc2cc(C(=O)N3CCC[C@H](c4ncc5c(n4)CCNC5)C3)ccc2O1.
What is the InChIKey of [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is FWOWRNZPEXRRCB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-9-17-10-15(4-5-20(17)28-14)22(27)26-8-2-3-16(13-26)21-24-12-18-11-23-7-6-19(18)25-21/h4-5,10,12,14,16,23H,2-3,6-9,11,13H2,1H3/t14-,16+/m1/s1.
What are the key properties of [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 378.48 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 92584750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).