2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

C22H26N6O2 — CID 146251464

IUPAC2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESC=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2ncc3c(n2)NC(=O)C3)CC1
InChIInChI=1S/C22H26N6O2/c1-3-4-5-6-15(2)18-7-10-24-28(18)21(30)16-8-11-27(12-9-16)22-23-14-17-13-19(29)25-20(17)26-22/h3-6,10,14,16,18H,2,7-9,11-13H2,1H3,(H,23,25,26,29)/b4-3-,6-5-/t18-/m0/s1
InChIKeyWIOZGSKPXPMYOR-OHVJWHLSSA-N
MW406.49 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 146251464) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
PubChem CID146251464
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESC=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2ncc3c(n2)NC(=O)C3)CC1
InChIInChI=1S/C22H26N6O2/c1-3-4-5-6-15(2)18-7-10-24-28(18)21(30)16-8-11-27(12-9-16)22-23-14-17-13-19(29)25-20(17)26-22/h3-6,10,14,16,18H,2,7-9,11-13H2,1H3,(H,23,25,26,29)/b4-3-,6-5-/t18-/m0/s1
InChIKeyWIOZGSKPXPMYOR-OHVJWHLSSA-N
XLogP2.46
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 146251464) is 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is C=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2ncc3c(n2)NC(=O)C3)CC1.
What is the InChIKey of 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WIOZGSKPXPMYOR-OHVJWHLSSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-4-5-6-15(2)18-7-10-24-28(18)21(30)16-8-11-27(12-9-16)22-23-14-17-13-19(29)25-20(17)26-22/h3-6,10,14,16,18H,2,7-9,11-13H2,1H3,(H,23,25,26,29)/b4-3-,6-5-/t18-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 406.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 146251464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).