N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide

C34H40ClN5O5 — CID 58812655

IUPACN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1
InChIInChI=1S/C34H40ClN5O5/c35-25-8-6-23(7-9-25)16-26(38-33(44)32-18-28(41)27-17-29(42)30(43)19-31(27)45-32)10-13-39-14-11-34(12-15-39,20-40-22-36-21-37-40)24-4-2-1-3-5-24/h6-9,17-19,21-22,24,26,42-43H,1-5,10-16,20H2,(H,38,44)/t26-/m1/s1
InChIKeyUTNFEDBQMOJXDE-AREMUKBSSA-N
MW634.18 g/mol
LogP5.54
Rot. Bonds10

About N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 58812655) has the molecular formula C34H40ClN5O5 and a molecular weight of 634.18 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
PubChem CID58812655
Molecular FormulaC34H40ClN5O5
Molecular Weight634.18 g/mol
Exact Mass633.27
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1
InChIInChI=1S/C34H40ClN5O5/c35-25-8-6-23(7-9-25)16-26(38-33(44)32-18-28(41)27-17-29(42)30(43)19-31(27)45-32)10-13-39-14-11-34(12-15-39,20-40-22-36-21-37-40)24-4-2-1-3-5-24/h6-9,17-19,21-22,24,26,42-43H,1-5,10-16,20H2,(H,38,44)/t26-/m1/s1
InChIKeyUTNFEDBQMOJXDE-AREMUKBSSA-N
XLogP5.54
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (CID 58812655) is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is O=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?
The InChIKey is UTNFEDBQMOJXDE-AREMUKBSSA-N. The full InChI is InChI=1S/C34H40ClN5O5/c35-25-8-6-23(7-9-25)16-26(38-33(44)32-18-28(41)27-17-29(42)30(43)19-31(27)45-32)10-13-39-14-11-34(12-15-39,20-40-22-36-21-37-40)24-4-2-1-3-5-24/h6-9,17-19,21-22,24,26,42-43H,1-5,10-16,20H2,(H,38,44)/t26-/m1/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 634.18 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58812655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).