1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C28H39N5O2 — CID 175782425

IUPAC1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C28H39N5O2/c1-27(34)11-5-14-32(20-27)25-23-10-17-31(18-22-8-3-2-4-9-22)19-24(23)29-26(30-25)35-21-28-12-6-15-33(28)16-7-13-28/h2-4,8-9,34H,5-7,10-21H2,1H3
InChIKeyYTGVVQLIWZBAHV-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.39
Rot. Bonds6

About 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 175782425) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID175782425
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C28H39N5O2/c1-27(34)11-5-14-32(20-27)25-23-10-17-31(18-22-8-3-2-4-9-22)19-24(23)29-26(30-25)35-21-28-12-6-15-33(28)16-7-13-28/h2-4,8-9,34H,5-7,10-21H2,1H3
InChIKeyYTGVVQLIWZBAHV-UHFFFAOYSA-N
XLogP3.39
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 175782425) is 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CC1(O)CCCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(Cc2ccccc2)C3)C1.
What is the InChIKey of 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is YTGVVQLIWZBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-27(34)11-5-14-32(20-27)25-23-10-17-31(18-22-8-3-2-4-9-22)19-24(23)29-26(30-25)35-21-28-12-6-15-33(28)16-7-13-28/h2-4,8-9,34H,5-7,10-21H2,1H3.
What are the key properties of 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 477.65 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-benzyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 175782425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).