(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

C43H48ClN9O6 — CID 156663173

About (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 156663173) has the molecular formula C43H48ClN9O6 and a molecular weight of 822.37 g/mol. Its IUPAC name is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
• PubChem CID: 156663173
• Molecular Formula: C43H48ClN9O6
• Molecular Weight: 822.37 g/mol
• Exact Mass: 821.34
• IUPAC Name: (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(N4CCC(CN(C)C5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)nc3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C43H48ClN9O6/c1-25-23-52(26(2)22-51(25)29-6-9-36(45-3)35(44)19-29)43(58)47-28-5-11-38(46-21-28)50-15-13-27(14-16-50)24-49(4)30-17-32(18-30)59-31-7-8-33-34(20-31)42(57)53(41(33)56)37-10-12-39(54)48-40(37)55/h5-9,11,19-21,25-27,30,32,37H,10,12-18,22-24H2,1-2,4H3,(H,47,58)(H,48,54,55)/t25-,26+,30?,32?,37?/m0/s1
• InChIKey: USMBNQVNEITRIS-NKOSNYQESA-N
• XLogP: 5.58
• TPSA: 152.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.37
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (CID 156663173) is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The canonical SMILES for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(N4CCC(CN(C)C5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)nc3)C[C@@H]2C)cc1Cl.

What is the InChIKey of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The InChIKey is USMBNQVNEITRIS-NKOSNYQESA-N. The full InChI is InChI=1S/C43H48ClN9O6/c1-25-23-52(26(2)22-51(25)29-6-9-36(45-3)35(44)19-29)43(58)47-28-5-11-38(46-21-28)50-15-13-27(14-16-50)24-49(4)30-17-32(18-30)59-31-7-8-33-34(20-31)42(57)53(41(33)56)37-10-12-39(54)48-40(37)55/h5-9,11,19-21,25-27,30,32,37H,10,12-18,22-24H2,1-2,4H3,(H,47,58)(H,48,54,55)/t25-,26+,30?,32?,37?/m0/s1.

What are the key properties of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 822.37 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 156663173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).