N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide

C36H45N5O5 — CID 142941651

IUPACN-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide
SMILESCc1ccc(C[C@@H](CCN2CCC(Cn3cncn3)(C3CCCCC3)CC2)NC(=O)C2=CC(O)c3cc4c(cc3O2)OCO4)cc1
InChIInChI=1S/C36H45N5O5/c1-25-7-9-26(10-8-25)17-28(39-35(43)34-19-30(42)29-18-32-33(45-24-44-32)20-31(29)46-34)11-14-40-15-12-36(13-16-40,21-41-23-37-22-38-41)27-5-3-2-4-6-27/h7-10,18-20,22-23,27-28,30,42H,2-6,11-17,21,24H2,1H3,(H,39,43)/t28-,30?/m1/s1
InChIKeyPVVPHRIJCACOCK-KFMIKNBQSA-N
MW627.79 g/mol
LogP5.11
Rot. Bonds10

About N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide

N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide (PubChem CID 142941651) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide
PubChem CID142941651
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC NameN-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide
SMILESCc1ccc(C[C@@H](CCN2CCC(Cn3cncn3)(C3CCCCC3)CC2)NC(=O)C2=CC(O)c3cc4c(cc3O2)OCO4)cc1
InChIInChI=1S/C36H45N5O5/c1-25-7-9-26(10-8-25)17-28(39-35(43)34-19-30(42)29-18-32-33(45-24-44-32)20-31(29)46-34)11-14-40-15-12-36(13-16-40,21-41-23-37-22-38-41)27-5-3-2-4-6-27/h7-10,18-20,22-23,27-28,30,42H,2-6,11-17,21,24H2,1H3,(H,39,43)/t28-,30?/m1/s1
InChIKeyPVVPHRIJCACOCK-KFMIKNBQSA-N
XLogP5.11
TPSA110.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide?
The IUPAC name of N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide (CID 142941651) is N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide.
What is the SMILES notation for N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide?
The canonical SMILES for N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide is Cc1ccc(C[C@@H](CCN2CCC(Cn3cncn3)(C3CCCCC3)CC2)NC(=O)C2=CC(O)c3cc4c(cc3O2)OCO4)cc1.
What is the InChIKey of N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide?
The InChIKey is PVVPHRIJCACOCK-KFMIKNBQSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-25-7-9-26(10-8-25)17-28(39-35(43)34-19-30(42)29-18-32-33(45-24-44-32)20-31(29)46-34)11-14-40-15-12-36(13-16-40,21-41-23-37-22-38-41)27-5-3-2-4-6-27/h7-10,18-20,22-23,27-28,30,42H,2-6,11-17,21,24H2,1H3,(H,39,43)/t28-,30?/m1/s1.
What are the key properties of N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide?
N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide has a molecular weight of 627.79 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(4-methylphenyl)butan-2-yl]-8-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxamide is sourced from PubChem (CID 142941651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).