(E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide

C22H26N4O2 — CID 92573942

IUPAC(E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide
SMILESO=C(C/C=C/c1ccccc1)N[C@H]1CCCN(c2ncc3c(n2)CCOC3)C1
InChIInChI=1S/C22H26N4O2/c27-21(10-4-8-17-6-2-1-3-7-17)24-19-9-5-12-26(15-19)22-23-14-18-16-28-13-11-20(18)25-22/h1-4,6-8,14,19H,5,9-13,15-16H2,(H,24,27)/b8-4+/t19-/m0/s1
InChIKeyBCTYWPDGDTVMGD-AMGQUURNSA-N
MW378.48 g/mol
LogP2.74
Rot. Bonds5

About (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide

(E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide (PubChem CID 92573942) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide
PubChem CID92573942
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide
SMILESO=C(C/C=C/c1ccccc1)N[C@H]1CCCN(c2ncc3c(n2)CCOC3)C1
InChIInChI=1S/C22H26N4O2/c27-21(10-4-8-17-6-2-1-3-7-17)24-19-9-5-12-26(15-19)22-23-14-18-16-28-13-11-20(18)25-22/h1-4,6-8,14,19H,5,9-13,15-16H2,(H,24,27)/b8-4+/t19-/m0/s1
InChIKeyBCTYWPDGDTVMGD-AMGQUURNSA-N
XLogP2.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-2-(1H-indol-3-yl)acetamide
CID 92576515
N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-3-pyrazol-1-ylpropanamide
CID 92578320
N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-3-(1,2-oxazol-5-yl)propanamide
CID 110239205
N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-prop-2-enoxybenzamide
CID 110239245
N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 110239212
N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
CID 110239241
N-[(3R)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 92589124
5-cyclopropyl-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-2-methylfuran-3-carboxamide
CID 92606277
N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-5-ethyl-1,2-oxazole-3-carboxamide
CID 92589072
5-cyclopropyl-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-1,2-oxazole-3-carboxamide
CID 92567796
4-chloro-N-[(3R)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-1-ethylpyrazole-3-carboxamide
CID 92589825
N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)pyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 56602708

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide?
The IUPAC name of (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide (CID 92573942) is (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide.
What is the SMILES notation for (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide?
The canonical SMILES for (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide is O=C(C/C=C/c1ccccc1)N[C@H]1CCCN(c2ncc3c(n2)CCOC3)C1.
What is the InChIKey of (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide?
The InChIKey is BCTYWPDGDTVMGD-AMGQUURNSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-21(10-4-8-17-6-2-1-3-7-17)24-19-9-5-12-26(15-19)22-23-14-18-16-28-13-11-20(18)25-22/h1-4,6-8,14,19H,5,9-13,15-16H2,(H,24,27)/b8-4+/t19-/m0/s1.
What are the key properties of (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide?
(E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide has a molecular weight of 378.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-4-phenylbut-3-enamide is sourced from PubChem (CID 92573942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).