N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide

C43H48ClN7O7 — CID 146432830

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C43H48ClN7O7/c1-42(2)40(43(3,4)41(42)58-29-10-8-26(24-45)32(44)23-29)48-36(53)27-9-14-34(46-25-27)50-19-17-49(18-20-50)16-6-5-7-21-57-28-11-12-30-31(22-28)39(56)51(38(30)55)33-13-15-35(52)47-37(33)54/h8-12,14,22-23,25,33,40-41H,5-7,13,15-21H2,1-4H3,(H,48,53)(H,47,52,54)/t33-,40?,41?/m0/s1
InChIKeyJPTUYKHJGVZATF-UUBKBLJDSA-N
MW810.35 g/mol
LogP4.99
Rot. Bonds13

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 146432830) has the molecular formula C43H48ClN7O7 and a molecular weight of 810.35 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID146432830
Molecular FormulaC43H48ClN7O7
Molecular Weight810.35 g/mol
Exact Mass809.33
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C43H48ClN7O7/c1-42(2)40(43(3,4)41(42)58-29-10-8-26(24-45)32(44)23-29)48-36(53)27-9-14-34(46-25-27)50-19-17-49(18-20-50)16-6-5-7-21-57-28-11-12-30-31(22-28)39(56)51(38(30)55)33-13-15-35(52)47-37(33)54/h8-12,14,22-23,25,33,40-41H,5-7,13,15-21H2,1-4H3,(H,48,53)(H,47,52,54)/t33-,40?,41?/m0/s1
InChIKeyJPTUYKHJGVZATF-UUBKBLJDSA-N
XLogP4.99
TPSA174.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.35
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide (CID 146432830) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is JPTUYKHJGVZATF-UUBKBLJDSA-N. The full InChI is InChI=1S/C43H48ClN7O7/c1-42(2)40(43(3,4)41(42)58-29-10-8-26(24-45)32(44)23-29)48-36(53)27-9-14-34(46-25-27)50-19-17-49(18-20-50)16-6-5-7-21-57-28-11-12-30-31(22-28)39(56)51(38(30)55)33-13-15-35(52)47-37(33)54/h8-12,14,22-23,25,33,40-41H,5-7,13,15-21H2,1-4H3,(H,48,53)(H,47,52,54)/t33-,40?,41?/m0/s1.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 810.35 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146432830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).