8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

C28H36N5O2+ — CID 52940025

IUPAC8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc([NH+]4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIInChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31)/p+1
InChIKeyPETCVZZPKYJZAU-UHFFFAOYSA-O
MW474.63 g/mol
LogP3.60
Rot. Bonds7

About 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 52940025) has the molecular formula C28H36N5O2+ and a molecular weight of 474.63 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID52940025
Molecular FormulaC28H36N5O2+
Molecular Weight474.63 g/mol
Exact Mass474.29
IUPAC Name8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc([NH+]4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIInChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31)/p+1
InChIKeyPETCVZZPKYJZAU-UHFFFAOYSA-O
XLogP3.60
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 52940025) is 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc([NH+]4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2.
What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PETCVZZPKYJZAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31)/p+1.
What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 474.63 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 52940025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).