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

C20H25ClN4O — CID 164799065

IUPAC(3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C20H25ClN4O/c1-20(26)9-5-10-25(14-20)18-16-8-11-24(12-15-6-3-2-4-7-15)13-17(16)22-19(21)23-18/h2-4,6-7,26H,5,8-14H2,1H3/t20-/m1/s1
InChIKeyOALPQAVJEKKFAZ-HXUWFJFHSA-N
MW372.90 g/mol
LogP3.04
Rot. Bonds3

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

(3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (PubChem CID 164799065) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
PubChem CID164799065
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name(3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C20H25ClN4O/c1-20(26)9-5-10-25(14-20)18-16-8-11-24(12-15-6-3-2-4-7-15)13-17(16)22-19(21)23-18/h2-4,6-7,26H,5,8-14H2,1H3/t20-/m1/s1
InChIKeyOALPQAVJEKKFAZ-HXUWFJFHSA-N
XLogP3.04
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (CID 164799065) is (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol is C[C@@]1(O)CCCN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)C1.
What is the InChIKey of (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The InChIKey is OALPQAVJEKKFAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-20(26)9-5-10-25(14-20)18-16-8-11-24(12-15-6-3-2-4-7-15)13-17(16)22-19(21)23-18/h2-4,6-7,26H,5,8-14H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
(3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol has a molecular weight of 372.90 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 164799065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).