(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide

C23H30N2O7 — CID 124875206

IUPAC(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(OC)c([C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC
InChIInChI=1S/C23H30N2O7/c1-29-18-12-20(31-3)19(30-2)10-15(18)16(11-21(24)27)23-22(28)17(26)9-14(32-23)13-25-7-5-4-6-8-25/h9-10,12,16,28H,4-8,11,13H2,1-3H3,(H2,24,27)/t16-/m1/s1
InChIKeyBUYCVKYSSLOBEI-MRXNPFEDSA-N
MW446.50 g/mol
LogP2.36
Rot. Bonds9

About (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide

(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide (PubChem CID 124875206) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
PubChem CID124875206
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(OC)c([C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC
InChIInChI=1S/C23H30N2O7/c1-29-18-12-20(31-3)19(30-2)10-15(18)16(11-21(24)27)23-22(28)17(26)9-14(32-23)13-25-7-5-4-6-8-25/h9-10,12,16,28H,4-8,11,13H2,1-3H3,(H2,24,27)/t16-/m1/s1
InChIKeyBUYCVKYSSLOBEI-MRXNPFEDSA-N
XLogP2.36
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124876743
(3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124878469
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 110207313
methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 91637779
(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-4-ylpropanamide
CID 124878395
(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
CID 124878702
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanamide
CID 110206270
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 99991410
(3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
CID 124879047
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-quinolin-6-ylpropanamide
CID 110206366
methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methoxyphenyl)propanoate
CID 125122201

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide (CID 124875206) is (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide is COc1cc(OC)c([C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC.
What is the InChIKey of (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
The InChIKey is BUYCVKYSSLOBEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-29-18-12-20(31-3)19(30-2)10-15(18)16(11-21(24)27)23-22(28)17(26)9-14(32-23)13-25-7-5-4-6-8-25/h9-10,12,16,28H,4-8,11,13H2,1-3H3,(H2,24,27)/t16-/m1/s1.
What are the key properties of (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide has a molecular weight of 446.50 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 124875206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).