[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

C27H31N3O3 — CID 25303157

IUPAC[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1ccc(-c2ncc(CN3CCC[C@H](C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1
InChIInChI=1S/C27H31N3O3/c1-19(2)33-25-8-4-6-22(14-25)26(31)23-7-5-13-30(18-23)17-20-15-28-27(29-16-20)21-9-11-24(32-3)12-10-21/h4,6,8-12,14-16,19,23H,5,7,13,17-18H2,1-3H3/t23-/m0/s1
InChIKeyVZMFWNNLNVCPFU-QHCPKHFHSA-N
MW445.56 g/mol
LogP5.03
Rot. Bonds8

About [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 25303157) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID25303157
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1ccc(-c2ncc(CN3CCC[C@H](C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1
InChIInChI=1S/C27H31N3O3/c1-19(2)33-25-8-4-6-22(14-25)26(31)23-7-5-13-30(18-23)17-20-15-28-27(29-16-20)21-9-11-24(32-3)12-10-21/h4,6,8-12,14-16,19,23H,5,7,13,17-18H2,1-3H3/t23-/m0/s1
InChIKeyVZMFWNNLNVCPFU-QHCPKHFHSA-N
XLogP5.03
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (CID 25303157) is [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is COc1ccc(-c2ncc(CN3CCC[C@H](C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1.
What is the InChIKey of [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is VZMFWNNLNVCPFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19(2)33-25-8-4-6-22(14-25)26(31)23-7-5-13-30(18-23)17-20-15-28-27(29-16-20)21-9-11-24(32-3)12-10-21/h4,6,8-12,14-16,19,23H,5,7,13,17-18H2,1-3H3/t23-/m0/s1.
What are the key properties of [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 445.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 25303157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).