(3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H58F2N10O6 — CID 171657623

IUPAC(3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCNC(=O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C52H58F2N10O6/c1-2-36-40(53)7-4-32-23-35(65)24-38(44(32)36)46-45(54)47-39(25-56-46)48(63-15-3-14-55-43(67)28-63)59-51(58-47)70-30-52(12-13-52)29-61-16-10-31(11-17-61)26-60-18-20-62(21-19-60)34-5-6-37-33(22-34)27-64(50(37)69)41-8-9-42(66)57-49(41)68/h4-7,22-25,31,41,65H,2-3,8-21,26-30H2,1H3,(H,55,67)(H,57,66,68)/t41-/m0/s1
InChIKeyZKBSCUPSNZCJKT-RWYGWLOXSA-N
MW957.10 g/mol
LogP5.17
Rot. Bonds12

About (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657623) has the molecular formula C52H58F2N10O6 and a molecular weight of 957.10 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171657623
Molecular FormulaC52H58F2N10O6
Molecular Weight957.10 g/mol
Exact Mass956.45
IUPAC Name(3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCNC(=O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C52H58F2N10O6/c1-2-36-40(53)7-4-32-23-35(65)24-38(44(32)36)46-45(54)47-39(25-56-46)48(63-15-3-14-55-43(67)28-63)59-51(58-47)70-30-52(12-13-52)29-61-16-10-31(11-17-61)26-60-18-20-62(21-19-60)34-5-6-37-33(22-34)27-64(50(37)69)41-8-9-42(66)57-49(41)68/h4-7,22-25,31,41,65H,2-3,8-21,26-30H2,1H3,(H,55,67)(H,57,66,68)/t41-/m0/s1
InChIKeyZKBSCUPSNZCJKT-RWYGWLOXSA-N
XLogP5.17
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.10
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]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 (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657623) is (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCNC(=O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12.
What is the InChIKey of (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZKBSCUPSNZCJKT-RWYGWLOXSA-N. The full InChI is InChI=1S/C52H58F2N10O6/c1-2-36-40(53)7-4-32-23-35(65)24-38(44(32)36)46-45(54)47-39(25-56-46)48(63-15-3-14-55-43(67)28-63)59-51(58-47)70-30-52(12-13-52)29-61-16-10-31(11-17-61)26-60-18-20-62(21-19-60)34-5-6-37-33(22-34)27-64(50(37)69)41-8-9-42(66)57-49(41)68/h4-7,22-25,31,41,65H,2-3,8-21,26-30H2,1H3,(H,55,67)(H,57,66,68)/t41-/m0/s1.
What are the key properties of (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 957.10 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(3-oxo-1,4-diazepan-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).