methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate

C35H45N5O3 — CID 135330164

IUPACmethyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N(CC2CCC(c3ccc(N(C)C)nc3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
InChIInChI=1S/C35H45N5O3/c1-38(2)33-18-15-29(20-36-33)25-9-7-24(8-10-25)22-39(34(41)26-11-13-27(14-12-26)35(42)43-3)32-6-4-5-28(19-32)30-21-37-40(23-30)31-16-17-31/h4-6,15,18-21,23-27,31H,7-14,16-17,22H2,1-3H3
InChIKeyZGCKRIOLJKVVAT-UHFFFAOYSA-N
MW583.78 g/mol
LogP6.63
Rot. Bonds9

About methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 135330164) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID135330164
Molecular FormulaC35H45N5O3
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC Namemethyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N(CC2CCC(c3ccc(N(C)C)nc3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
InChIInChI=1S/C35H45N5O3/c1-38(2)33-18-15-29(20-36-33)25-9-7-24(8-10-25)22-39(34(41)26-11-13-27(14-12-26)35(42)43-3)32-6-4-5-28(19-32)30-21-37-40(23-30)31-16-17-31/h4-6,15,18-21,23-27,31H,7-14,16-17,22H2,1-3H3
InChIKeyZGCKRIOLJKVVAT-UHFFFAOYSA-N
XLogP6.63
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate (CID 135330164) is methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N(CC2CCC(c3ccc(N(C)C)nc3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1.
What is the InChIKey of methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is ZGCKRIOLJKVVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-38(2)33-18-15-29(20-36-33)25-9-7-24(8-10-25)22-39(34(41)26-11-13-27(14-12-26)35(42)43-3)32-6-4-5-28(19-32)30-21-37-40(23-30)31-16-17-31/h4-6,15,18-21,23-27,31H,7-14,16-17,22H2,1-3H3.
What are the key properties of methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 583.78 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135330164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).