(2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C49H54FN7O7 — CID 171833628

IUPAC(2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H54FN7O7/c1-30(31-5-7-32(8-6-31)38-15-19-51-42-12-9-33(50)27-40(38)42)46(60)52-34-3-2-4-37(28-34)64-36-16-21-56(22-17-36)45(59)18-20-54-23-25-55(26-24-54)35-10-11-39-41(29-35)49(63)57(48(39)62)43-13-14-44(58)53-47(43)61/h2-4,9-12,15,19,27-32,36,43H,5-8,13-14,16-18,20-26H2,1H3,(H,52,60)(H,53,58,61)/t30-,31?,32?,43?/m1/s1
InChIKeyKOFTZINSVKUEBT-BHJGGHGHSA-N
MW872.01 g/mol
LogP5.91
Rot. Bonds11

About (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 171833628) has the molecular formula C49H54FN7O7 and a molecular weight of 872.01 g/mol. Its IUPAC name is (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID171833628
Molecular FormulaC49H54FN7O7
Molecular Weight872.01 g/mol
Exact Mass871.41
IUPAC Name(2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H54FN7O7/c1-30(31-5-7-32(8-6-31)38-15-19-51-42-12-9-33(50)27-40(38)42)46(60)52-34-3-2-4-37(28-34)64-36-16-21-56(22-17-36)45(59)18-20-54-23-25-55(26-24-54)35-10-11-39-41(29-35)49(63)57(48(39)62)43-13-14-44(58)53-47(43)61/h2-4,9-12,15,19,27-32,36,43H,5-8,13-14,16-18,20-26H2,1H3,(H,52,60)(H,53,58,61)/t30-,31?,32?,43?/m1/s1
InChIKeyKOFTZINSVKUEBT-BHJGGHGHSA-N
XLogP5.91
TPSA161.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.01
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-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-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 171833628) is (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is KOFTZINSVKUEBT-BHJGGHGHSA-N. The full InChI is InChI=1S/C49H54FN7O7/c1-30(31-5-7-32(8-6-31)38-15-19-51-42-12-9-33(50)27-40(38)42)46(60)52-34-3-2-4-37(28-34)64-36-16-21-56(22-17-36)45(59)18-20-54-23-25-55(26-24-54)35-10-11-39-41(29-35)49(63)57(48(39)62)43-13-14-44(58)53-47(43)61/h2-4,9-12,15,19,27-32,36,43H,5-8,13-14,16-18,20-26H2,1H3,(H,52,60)(H,53,58,61)/t30-,31?,32?,43?/m1/s1.
What are the key properties of (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 872.01 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 171833628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).