(6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one

C30H34ClN5O4 — CID 172651972

IUPAC(6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C[C@H](C)N2CCOCC2)cc1Cl
InChIInChI=1S/C30H34ClN5O4/c1-19(34-11-13-39-14-12-34)17-35-18-25(21-7-9-27-23(15-21)20(2)33-40-27)32-30(35)26-5-4-6-29(37)36(26)22-8-10-28(38-3)24(31)16-22/h7-10,15-16,18-19,26H,4-6,11-14,17H2,1-3H3/t19-,26-/m0/s1
InChIKeyMPSAWTZVAUPXBG-SIBVEZHUSA-N
MW564.09 g/mol
LogP5.64
Rot. Bonds7

About (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one

(6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one (PubChem CID 172651972) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one
PubChem CID172651972
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Name(6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C[C@H](C)N2CCOCC2)cc1Cl
InChIInChI=1S/C30H34ClN5O4/c1-19(34-11-13-39-14-12-34)17-35-18-25(21-7-9-27-23(15-21)20(2)33-40-27)32-30(35)26-5-4-6-29(37)36(26)22-8-10-28(38-3)24(31)16-22/h7-10,15-16,18-19,26H,4-6,11-14,17H2,1-3H3/t19-,26-/m0/s1
InChIKeyMPSAWTZVAUPXBG-SIBVEZHUSA-N
XLogP5.64
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one?
The IUPAC name of (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one (CID 172651972) is (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one.
What is the SMILES notation for (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one?
The canonical SMILES for (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one is COc1ccc(N2C(=O)CCC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C[C@H](C)N2CCOCC2)cc1Cl.
What is the InChIKey of (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one?
The InChIKey is MPSAWTZVAUPXBG-SIBVEZHUSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-19(34-11-13-39-14-12-34)17-35-18-25(21-7-9-27-23(15-21)20(2)33-40-27)32-30(35)26-5-4-6-29(37)36(26)22-8-10-28(38-3)24(31)16-22/h7-10,15-16,18-19,26H,4-6,11-14,17H2,1-3H3/t19-,26-/m0/s1.
What are the key properties of (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one?
(6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one has a molecular weight of 564.09 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3-chloro-4-methoxyphenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 172651972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).