1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate

C59H84N10O9 — CID 87557796

IUPAC1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
SMILESCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H43N5O5.C29H41N5O4/c1-3-40-28(37)30(23-7-5-4-6-8-23)14-17-35(18-15-30)27(36)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-3-26(35)29(22-7-5-4-6-8-22)13-15-34(16-14-29)27(36)25(17-21-9-11-24(38-2)12-10-21)33-28(37)31-19-23-18-30-20-32-23/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);9-12,18,20,22,25H,3-8,13-17,19H2,1-2H3,(H,30,32)(H2,31,33,37)/t26-;/m1./s1
InChIKeyBMHDJVLATYVQIQ-UFTMZEDQSA-N
MW1077.38 g/mol
LogP7.62
Rot. Bonds21

About 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate

1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 87557796) has the molecular formula C59H84N10O9 and a molecular weight of 1077.38 g/mol. Its IUPAC name is 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
PubChem CID87557796
Molecular FormulaC59H84N10O9
Molecular Weight1077.38 g/mol
Exact Mass1076.64
IUPAC Name1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
SMILESCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H43N5O5.C29H41N5O4/c1-3-40-28(37)30(23-7-5-4-6-8-23)14-17-35(18-15-30)27(36)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-3-26(35)29(22-7-5-4-6-8-22)13-15-34(16-14-29)27(36)25(17-21-9-11-24(38-2)12-10-21)33-28(37)31-19-23-18-30-20-32-23/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);9-12,18,20,22,25H,3-8,13-17,19H2,1-2H3,(H,30,32)(H2,31,33,37)/t26-;/m1./s1
InChIKeyBMHDJVLATYVQIQ-UFTMZEDQSA-N
XLogP7.62
TPSA242.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.38
LogP ≤ 57.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate (CID 87557796) is 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate is CCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.
What is the InChIKey of 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is BMHDJVLATYVQIQ-UFTMZEDQSA-N. The full InChI is InChI=1S/C30H43N5O5.C29H41N5O4/c1-3-40-28(37)30(23-7-5-4-6-8-23)14-17-35(18-15-30)27(36)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-3-26(35)29(22-7-5-4-6-8-22)13-15-34(16-14-29)27(36)25(17-21-9-11-24(38-2)12-10-21)33-28(37)31-19-23-18-30-20-32-23/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);9-12,18,20,22,25H,3-8,13-17,19H2,1-2H3,(H,30,32)(H2,31,33,37)/t26-;/m1./s1.
What are the key properties of 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 1077.38 g/mol, XLogP of 7.62, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea;ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 87557796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).