(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one

C29H39N5O4 — CID 135139352

IUPAC(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)CC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H39N5O4/c1-5-22-28(36)33(3)23-18-30-29(31-27(23)34(22)21-8-6-7-9-21)38-25-11-10-20(17-26(25)37-4)24(35)16-19-12-14-32(2)15-13-19/h10-11,17-19,21-22H,5-9,12-16H2,1-4H3/t22-/m1/s1
InChIKeyGKNQTYXZQZUVKS-JOCHJYFZSA-N
MW521.66 g/mol
LogP4.70
Rot. Bonds8

About (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one

(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one (PubChem CID 135139352) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one
PubChem CID135139352
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)CC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H39N5O4/c1-5-22-28(36)33(3)23-18-30-29(31-27(23)34(22)21-8-6-7-9-21)38-25-11-10-20(17-26(25)37-4)24(35)16-19-12-14-32(2)15-13-19/h10-11,17-19,21-22H,5-9,12-16H2,1-4H3/t22-/m1/s1
InChIKeyGKNQTYXZQZUVKS-JOCHJYFZSA-N
XLogP4.70
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one (CID 135139352) is (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)CC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one?
The InChIKey is GKNQTYXZQZUVKS-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-5-22-28(36)33(3)23-18-30-29(31-27(23)34(22)21-8-6-7-9-21)38-25-11-10-20(17-26(25)37-4)24(35)16-19-12-14-32(2)15-13-19/h10-11,17-19,21-22H,5-9,12-16H2,1-4H3/t22-/m1/s1.
What are the key properties of (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one?
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one has a molecular weight of 521.66 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 135139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).