N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide

C52H61N5O6 — CID 137452207

IUPACN-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide
SMILESCN(Cc1cccc2ncccc12)C(=O)c1cccc(OC2CCN(C(=O)C3CC3c3cc(OC4CCN(C(=O)C5CC5)CC4)cc(C(=O)NCC4CC5CCC4CC5)c3)CC2)c1
InChIInChI=1S/C52H61N5O6/c1-55(32-37-6-3-9-48-45(37)8-4-20-53-48)50(59)36-5-2-7-43(27-36)62-41-18-23-57(24-19-41)52(61)47-30-46(47)38-26-39(49(58)54-31-40-25-33-10-12-34(40)13-11-33)29-44(28-38)63-42-16-21-56(22-17-42)51(60)35-14-15-35/h2-9,20,26-29,33-35,40-42,46-47H,10-19,21-25,30-32H2,1H3,(H,54,58)
InChIKeyZGNCZJROJJOQRN-UHFFFAOYSA-N
MW852.09 g/mol
LogP8.02
Rot. Bonds13

About N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide

N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide (PubChem CID 137452207) has the molecular formula C52H61N5O6 and a molecular weight of 852.09 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide
PubChem CID137452207
Molecular FormulaC52H61N5O6
Molecular Weight852.09 g/mol
Exact Mass851.46
IUPAC NameN-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide
SMILESCN(Cc1cccc2ncccc12)C(=O)c1cccc(OC2CCN(C(=O)C3CC3c3cc(OC4CCN(C(=O)C5CC5)CC4)cc(C(=O)NCC4CC5CCC4CC5)c3)CC2)c1
InChIInChI=1S/C52H61N5O6/c1-55(32-37-6-3-9-48-45(37)8-4-20-53-48)50(59)36-5-2-7-43(27-36)62-41-18-23-57(24-19-41)52(61)47-30-46(47)38-26-39(49(58)54-31-40-25-33-10-12-34(40)13-11-33)29-44(28-38)63-42-16-21-56(22-17-42)51(60)35-14-15-35/h2-9,20,26-29,33-35,40-42,46-47H,10-19,21-25,30-32H2,1H3,(H,54,58)
InChIKeyZGNCZJROJJOQRN-UHFFFAOYSA-N
XLogP8.02
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.09
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide?
The IUPAC name of N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide (CID 137452207) is N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide is CN(Cc1cccc2ncccc12)C(=O)c1cccc(OC2CCN(C(=O)C3CC3c3cc(OC4CCN(C(=O)C5CC5)CC4)cc(C(=O)NCC4CC5CCC4CC5)c3)CC2)c1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide?
The InChIKey is ZGNCZJROJJOQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N5O6/c1-55(32-37-6-3-9-48-45(37)8-4-20-53-48)50(59)36-5-2-7-43(27-36)62-41-18-23-57(24-19-41)52(61)47-30-46(47)38-26-39(49(58)54-31-40-25-33-10-12-34(40)13-11-33)29-44(28-38)63-42-16-21-56(22-17-42)51(60)35-14-15-35/h2-9,20,26-29,33-35,40-42,46-47H,10-19,21-25,30-32H2,1H3,(H,54,58).
What are the key properties of N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide?
N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide has a molecular weight of 852.09 g/mol, XLogP of 8.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanylmethyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-[2-[4-[3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenoxy]piperidine-1-carbonyl]cyclopropyl]benzamide is sourced from PubChem (CID 137452207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).