ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate

C36H47N5O4 — CID 135330472

IUPACethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)n3)CC2)c2cc(-c3cnn(C4CC4)c3)ccn2)CC1
InChIInChI=1S/C36H47N5O4/c1-4-45-35(42)19-25-5-11-28(12-6-25)36(43)40(34-20-29(17-18-37-34)30-21-38-41(23-30)31-13-14-31)22-26-7-9-27(10-8-26)32-15-16-33(44-3)24(2)39-32/h15-18,20-21,23,25-28,31H,4-14,19,22H2,1-3H3
InChIKeyWLWAUDWDUDBADH-UHFFFAOYSA-N
MW613.80 g/mol
LogP7.06
Rot. Bonds11

About ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate

ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate (PubChem CID 135330472) has the molecular formula C36H47N5O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate
PubChem CID135330472
Molecular FormulaC36H47N5O4
Molecular Weight613.80 g/mol
Exact Mass613.36
IUPAC Nameethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)n3)CC2)c2cc(-c3cnn(C4CC4)c3)ccn2)CC1
InChIInChI=1S/C36H47N5O4/c1-4-45-35(42)19-25-5-11-28(12-6-25)36(43)40(34-20-29(17-18-37-34)30-21-38-41(23-30)31-13-14-31)22-26-7-9-27(10-8-26)32-15-16-33(44-3)24(2)39-32/h15-18,20-21,23,25-28,31H,4-14,19,22H2,1-3H3
InChIKeyWLWAUDWDUDBADH-UHFFFAOYSA-N
XLogP7.06
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate (CID 135330472) is ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)n3)CC2)c2cc(-c3cnn(C4CC4)c3)ccn2)CC1.
What is the InChIKey of ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate?
The InChIKey is WLWAUDWDUDBADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O4/c1-4-45-35(42)19-25-5-11-28(12-6-25)36(43)40(34-20-29(17-18-37-34)30-21-38-41(23-30)31-13-14-31)22-26-7-9-27(10-8-26)32-15-16-33(44-3)24(2)39-32/h15-18,20-21,23,25-28,31H,4-14,19,22H2,1-3H3.
What are the key properties of ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate?
ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate has a molecular weight of 613.80 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate is sourced from PubChem (CID 135330472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).