(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone

C23H29NO5 — CID 25379647

IUPAC(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3c(OC)cccc3OC)C2)cc1OC
InChIInChI=1S/C23H29NO5/c1-26-19-8-5-9-20(27-2)18(19)15-24-12-6-7-17(14-24)23(25)16-10-11-21(28-3)22(13-16)29-4/h5,8-11,13,17H,6-7,12,14-15H2,1-4H3/t17-/m0/s1
InChIKeyVWVHGJTXMWFBDM-KRWDZBQOSA-N
MW399.49 g/mol
LogP3.82
Rot. Bonds8

About (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone

(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 25379647) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID25379647
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3c(OC)cccc3OC)C2)cc1OC
InChIInChI=1S/C23H29NO5/c1-26-19-8-5-9-20(27-2)18(19)15-24-12-6-7-17(14-24)23(25)16-10-11-21(28-3)22(13-16)29-4/h5,8-11,13,17H,6-7,12,14-15H2,1-4H3/t17-/m0/s1
InChIKeyVWVHGJTXMWFBDM-KRWDZBQOSA-N
XLogP3.82
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
(3,4-dimethoxyphenyl)-[1-(quinolin-8-ylmethyl)piperidin-3-yl]methanone
CID 45238376
(3,4-dimethoxyphenyl)-[(3R)-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]methanone
CID 25373372
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
CID 95445434
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
(3,4-dimethoxyphenyl)-[1-(quinolin-2-ylmethyl)piperidin-3-yl]methanone
CID 45203336
(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25478429
(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42344821
(3-methoxyphenyl)-[(3R)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26393620

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone (CID 25379647) is (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone is COc1ccc(C(=O)[C@H]2CCCN(Cc3c(OC)cccc3OC)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is VWVHGJTXMWFBDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29NO5/c1-26-19-8-5-9-20(27-2)18(19)15-24-12-6-7-17(14-24)23(25)16-10-11-21(28-3)22(13-16)29-4/h5,8-11,13,17H,6-7,12,14-15H2,1-4H3/t17-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone?
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 399.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25379647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).