(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide

C33H36N4O6S — CID 11671707

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)NCCC3CCN(c4ccncc4)CC3)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C33H36N4O6S/c1-41-28-5-2-25-19-29(6-3-24(25)18-28)44(39,40)36-30(26-4-7-31-32(20-26)43-22-42-31)21-33(38)35-15-8-23-11-16-37(17-12-23)27-9-13-34-14-10-27/h2-7,9-10,13-14,18-20,23,30,36H,8,11-12,15-17,21-22H2,1H3,(H,35,38)/t30-/m1/s1
InChIKeyRDKHLVQXIPNKNM-SSEXGKCCSA-N
MW616.74 g/mol
LogP4.80
Rot. Bonds11

About (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide

(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide (PubChem CID 11671707) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
PubChem CID11671707
Molecular FormulaC33H36N4O6S
Molecular Weight616.74 g/mol
Exact Mass616.24
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)NCCC3CCN(c4ccncc4)CC3)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C33H36N4O6S/c1-41-28-5-2-25-19-29(6-3-24(25)18-28)44(39,40)36-30(26-4-7-31-32(20-26)43-22-42-31)21-33(38)35-15-8-23-11-16-37(17-12-23)27-9-13-34-14-10-27/h2-7,9-10,13-14,18-20,23,30,36H,8,11-12,15-17,21-22H2,1H3,(H,35,38)/t30-/m1/s1
InChIKeyRDKHLVQXIPNKNM-SSEXGKCCSA-N
XLogP4.80
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide (CID 11671707) is (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide is COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)NCCC3CCN(c4ccncc4)CC3)c3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
The InChIKey is RDKHLVQXIPNKNM-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-41-28-5-2-25-19-29(6-3-24(25)18-28)44(39,40)36-30(26-4-7-31-32(20-26)43-22-42-31)21-33(38)35-15-8-23-11-16-37(17-12-23)27-9-13-34-14-10-27/h2-7,9-10,13-14,18-20,23,30,36H,8,11-12,15-17,21-22H2,1H3,(H,35,38)/t30-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide has a molecular weight of 616.74 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide is sourced from PubChem (CID 11671707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).