methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate

C33H39N5O5 — CID 66588050

IUPACmethyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1
InChIInChI=1S/C33H39N5O5/c1-36(15-16-37-17-19-43-20-18-37)32(40)25-8-6-7-24(21-25)31(39)35-29-10-9-27(38-13-4-3-5-14-38)23-28(29)30-22-26(11-12-34-30)33(41)42-2/h6-12,21-23H,3-5,13-20H2,1-2H3,(H,35,39)
InChIKeyKRHIOTNQBPBRJR-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.18
Rot. Bonds9

About methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate

methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate (PubChem CID 66588050) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate
PubChem CID66588050
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Namemethyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1
InChIInChI=1S/C33H39N5O5/c1-36(15-16-37-17-19-43-20-18-37)32(40)25-8-6-7-24(21-25)31(39)35-29-10-9-27(38-13-4-3-5-14-38)23-28(29)30-22-26(11-12-34-30)33(41)42-2/h6-12,21-23H,3-5,13-20H2,1-2H3,(H,35,39)
InChIKeyKRHIOTNQBPBRJR-UHFFFAOYSA-N
XLogP4.18
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate (CID 66588050) is methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1.
What is the InChIKey of methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate?
The InChIKey is KRHIOTNQBPBRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-36(15-16-37-17-19-43-20-18-37)32(40)25-8-6-7-24(21-25)31(39)35-29-10-9-27(38-13-4-3-5-14-38)23-28(29)30-22-26(11-12-34-30)33(41)42-2/h6-12,21-23H,3-5,13-20H2,1-2H3,(H,35,39).
What are the key properties of methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate?
methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate is sourced from PubChem (CID 66588050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).