4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine

C32H39NO3 — CID 170706130

IUPAC4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
SMILESCOc1ccc2c(c1)C[C@H](C)[C@@H](c1ccccc1)[C@H]2c1ccc(N2CCC(C(OC)OC)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-22-20-26-21-28(34-2)14-15-29(26)31(30(22)23-8-6-5-7-9-23)24-10-12-27(13-11-24)33-18-16-25(17-19-33)32(35-3)36-4/h5-15,21-22,25,30-32H,16-20H2,1-4H3/t22-,30-,31-/m0/s1
InChIKeyKKRMAVUTNMCTFD-QDSNVRCDSA-N
MW485.67 g/mol
LogP6.64
Rot. Bonds7

About 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine

4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine (PubChem CID 170706130) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
PubChem CID170706130
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
SMILESCOc1ccc2c(c1)C[C@H](C)[C@@H](c1ccccc1)[C@H]2c1ccc(N2CCC(C(OC)OC)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-22-20-26-21-28(34-2)14-15-29(26)31(30(22)23-8-6-5-7-9-23)24-10-12-27(13-11-24)33-18-16-25(17-19-33)32(35-3)36-4/h5-15,21-22,25,30-32H,16-20H2,1-4H3/t22-,30-,31-/m0/s1
InChIKeyKKRMAVUTNMCTFD-QDSNVRCDSA-N
XLogP6.64
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine?
The IUPAC name of 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine (CID 170706130) is 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine.
What is the SMILES notation for 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine?
The canonical SMILES for 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine is COc1ccc2c(c1)C[C@H](C)[C@@H](c1ccccc1)[C@H]2c1ccc(N2CCC(C(OC)OC)CC2)cc1.
What is the InChIKey of 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine?
The InChIKey is KKRMAVUTNMCTFD-QDSNVRCDSA-N. The full InChI is InChI=1S/C32H39NO3/c1-22-20-26-21-28(34-2)14-15-29(26)31(30(22)23-8-6-5-7-9-23)24-10-12-27(13-11-24)33-18-16-25(17-19-33)32(35-3)36-4/h5-15,21-22,25,30-32H,16-20H2,1-4H3/t22-,30-,31-/m0/s1.
What are the key properties of 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine?
4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine has a molecular weight of 485.67 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine is sourced from PubChem (CID 170706130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).