3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H56FN9O3 — CID 177377261

IUPAC3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2cnc(N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C45H56FN9O3/c1-29-23-36-35-7-5-6-8-37(35)50(4)41(36)40(55(29)28-45(2,3)46)32-25-47-44(48-26-32)53-17-14-30(15-18-53)13-16-51-19-21-52(22-20-51)33-9-10-34-31(24-33)27-54(43(34)58)38-11-12-39(56)49-42(38)57/h5-10,24-26,29-30,38,40H,11-23,27-28H2,1-4H3,(H,49,56,57)/t29-,38?,40-/m1/s1
InChIKeyBRCUJRYNQVMQME-WFBXKJNTSA-N
MW790.00 g/mol
LogP5.24
Rot. Bonds9

About 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177377261) has the molecular formula C45H56FN9O3 and a molecular weight of 790.00 g/mol. Its IUPAC name is 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177377261
Molecular FormulaC45H56FN9O3
Molecular Weight790.00 g/mol
Exact Mass789.45
IUPAC Name3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2cnc(N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C45H56FN9O3/c1-29-23-36-35-7-5-6-8-37(35)50(4)41(36)40(55(29)28-45(2,3)46)32-25-47-44(48-26-32)53-17-14-30(15-18-53)13-16-51-19-21-52(22-20-51)33-9-10-34-31(24-33)27-54(43(34)58)38-11-12-39(56)49-42(38)57/h5-10,24-26,29-30,38,40H,11-23,27-28H2,1-4H3,(H,49,56,57)/t29-,38?,40-/m1/s1
InChIKeyBRCUJRYNQVMQME-WFBXKJNTSA-N
XLogP5.24
TPSA110.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177377261) is 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2cnc(N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BRCUJRYNQVMQME-WFBXKJNTSA-N. The full InChI is InChI=1S/C45H56FN9O3/c1-29-23-36-35-7-5-6-8-37(35)50(4)41(36)40(55(29)28-45(2,3)46)32-25-47-44(48-26-32)53-17-14-30(15-18-53)13-16-51-19-21-52(22-20-51)33-9-10-34-31(24-33)27-54(43(34)58)38-11-12-39(56)49-42(38)57/h5-10,24-26,29-30,38,40H,11-23,27-28H2,1-4H3,(H,49,56,57)/t29-,38?,40-/m1/s1.
What are the key properties of 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 790.00 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177377261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).