[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

C36H47N5O6 — CID 142431065

IUPAC[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N[C@@H](C)CO)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C36H47N5O6/c1-22(20-42)38-36(44)47-29-12-10-27(11-13-29)35(43)41(33-18-28(16-17-37-33)31-21-46-34(40-31)26-8-9-26)19-24-4-6-25(7-5-24)30-14-15-32(45-3)23(2)39-30/h14-18,21-22,24-27,29,42H,4-13,19-20H2,1-3H3,(H,38,44)/t22-,24?,25?,27?,29?/m0/s1
InChIKeyQGBJYAUVDOOPMG-DACDOKPPSA-N
MW645.80 g/mol
LogP6.30
Rot. Bonds11

About [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (PubChem CID 142431065) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
PubChem CID142431065
Molecular FormulaC36H47N5O6
Molecular Weight645.80 g/mol
Exact Mass645.35
IUPAC Name[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N[C@@H](C)CO)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C36H47N5O6/c1-22(20-42)38-36(44)47-29-12-10-27(11-13-29)35(43)41(33-18-28(16-17-37-33)31-21-46-34(40-31)26-8-9-26)19-24-4-6-25(7-5-24)30-14-15-32(45-3)23(2)39-30/h14-18,21-22,24-27,29,42H,4-13,19-20H2,1-3H3,(H,38,44)/t22-,24?,25?,27?,29?/m0/s1
InChIKeyQGBJYAUVDOOPMG-DACDOKPPSA-N
XLogP6.30
TPSA139.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (CID 142431065) is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N[C@@H](C)CO)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C.
What is the InChIKey of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is QGBJYAUVDOOPMG-DACDOKPPSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-22(20-42)38-36(44)47-29-12-10-27(11-13-29)35(43)41(33-18-28(16-17-37-33)31-21-46-34(40-31)26-8-9-26)19-24-4-6-25(7-5-24)30-14-15-32(45-3)23(2)39-30/h14-18,21-22,24-27,29,42H,4-13,19-20H2,1-3H3,(H,38,44)/t22-,24?,25?,27?,29?/m0/s1.
What are the key properties of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 142431065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).