(2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C41H42FN5O6 — CID 162704234

IUPAC(2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C41H42FN5O6/c1-24(25-7-9-26(10-8-25)30-19-21-44-33-16-11-27(42)23-32(30)33)38(49)45-28-12-14-29(15-13-28)53-22-3-2-20-43-34-6-4-5-31-37(34)41(52)47(40(31)51)35-17-18-36(48)46-39(35)50/h4-6,11-16,19,21,23-26,35,43H,2-3,7-10,17-18,20,22H2,1H3,(H,45,49)(H,46,48,50)/t24-,25?,26?,35?/m1/s1
InChIKeyBDYXVTZBZCAMNL-DAVQAOOQSA-N
MW719.81 g/mol
LogP6.59
Rot. Bonds12

About (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704234) has the molecular formula C41H42FN5O6 and a molecular weight of 719.81 g/mol. Its IUPAC name is (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID162704234
Molecular FormulaC41H42FN5O6
Molecular Weight719.81 g/mol
Exact Mass719.31
IUPAC Name(2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C41H42FN5O6/c1-24(25-7-9-26(10-8-25)30-19-21-44-33-16-11-27(42)23-32(30)33)38(49)45-28-12-14-29(15-13-28)53-22-3-2-20-43-34-6-4-5-31-37(34)41(52)47(40(31)51)35-17-18-36(48)46-39(35)50/h4-6,11-16,19,21,23-26,35,43H,2-3,7-10,17-18,20,22H2,1H3,(H,45,49)(H,46,48,50)/t24-,25?,26?,35?/m1/s1
InChIKeyBDYXVTZBZCAMNL-DAVQAOOQSA-N
XLogP6.59
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704234) is (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is BDYXVTZBZCAMNL-DAVQAOOQSA-N. The full InChI is InChI=1S/C41H42FN5O6/c1-24(25-7-9-26(10-8-25)30-19-21-44-33-16-11-27(42)23-32(30)33)38(49)45-28-12-14-29(15-13-28)53-22-3-2-20-43-34-6-4-5-31-37(34)41(52)47(40(31)51)35-17-18-36(48)46-39(35)50/h4-6,11-16,19,21,23-26,35,43H,2-3,7-10,17-18,20,22H2,1H3,(H,45,49)(H,46,48,50)/t24-,25?,26?,35?/m1/s1.
What are the key properties of (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 719.81 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).