[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone

C35H45N3O3 — CID 45271821

IUPAC[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(OC)nc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C35H45N3O3/c1-25(26-11-15-30(40-4)16-12-26)37-29-14-17-31(34(2,3)23-29)33(39)38-21-19-35(20-22-38,27-9-7-6-8-10-27)28-13-18-32(41-5)36-24-28/h6-13,15-16,18,24-25,29,31,37H,14,17,19-23H2,1-5H3/t25-,29-,31+/m1/s1
InChIKeyZMLLGYNPXKUHEX-ICTSCBFQSA-N
MW555.76 g/mol
LogP6.55
Rot. Bonds8

About [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone

[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone (PubChem CID 45271821) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone
PubChem CID45271821
Molecular FormulaC35H45N3O3
Molecular Weight555.76 g/mol
Exact Mass555.35
IUPAC Name[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(OC)nc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C35H45N3O3/c1-25(26-11-15-30(40-4)16-12-26)37-29-14-17-31(34(2,3)23-29)33(39)38-21-19-35(20-22-38,27-9-7-6-8-10-27)28-13-18-32(41-5)36-24-28/h6-13,15-16,18,24-25,29,31,37H,14,17,19-23H2,1-5H3/t25-,29-,31+/m1/s1
InChIKeyZMLLGYNPXKUHEX-ICTSCBFQSA-N
XLogP6.55
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone (CID 45271821) is [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone is COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(OC)nc4)CC3)C(C)(C)C2)cc1.
What is the InChIKey of [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone?
The InChIKey is ZMLLGYNPXKUHEX-ICTSCBFQSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-25(26-11-15-30(40-4)16-12-26)37-29-14-17-31(34(2,3)23-29)33(39)38-21-19-35(20-22-38,27-9-7-6-8-10-27)28-13-18-32(41-5)36-24-28/h6-13,15-16,18,24-25,29,31,37H,14,17,19-23H2,1-5H3/t25-,29-,31+/m1/s1.
What are the key properties of [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone?
[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone has a molecular weight of 555.76 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-(6-methoxy-3-pyridinyl)-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 45271821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).