(5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

C29H33N3O3 — CID 42172036

IUPAC(5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CCC([C@@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1
InChIInChI=1S/C29H33N3O3/c33-26-10-14-29(31-26,19-23-7-3-6-21-5-1-2-9-25(21)23)15-11-27(34)32-17-12-22(13-18-32)28(35)24-8-4-16-30-20-24/h1-9,16,20,22,28,35H,10-15,17-19H2,(H,31,33)/t28-,29+/m1/s1
InChIKeyAEPHPUHVRYUFHJ-WDYNHAJCSA-N
MW471.60 g/mol
LogP4.18
Rot. Bonds7

About (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

(5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one (PubChem CID 42172036) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
PubChem CID42172036
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CCC([C@@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1
InChIInChI=1S/C29H33N3O3/c33-26-10-14-29(31-26,19-23-7-3-6-21-5-1-2-9-25(21)23)15-11-27(34)32-17-12-22(13-18-32)28(35)24-8-4-16-30-20-24/h1-9,16,20,22,28,35H,10-15,17-19H2,(H,31,33)/t28-,29+/m1/s1
InChIKeyAEPHPUHVRYUFHJ-WDYNHAJCSA-N
XLogP4.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one (CID 42172036) is (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one is O=C1CC[C@](CCC(=O)N2CCC([C@@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1.
What is the InChIKey of (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is AEPHPUHVRYUFHJ-WDYNHAJCSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-26-10-14-29(31-26,19-23-7-3-6-21-5-1-2-9-25(21)23)15-11-27(34)32-17-12-22(13-18-32)28(35)24-8-4-16-30-20-24/h1-9,16,20,22,28,35H,10-15,17-19H2,(H,31,33)/t28-,29+/m1/s1.
What are the key properties of (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
(5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 471.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 42172036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).