(3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C55H62F2N10O6 — CID 171658029

IUPAC(3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-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(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C55H62F2N10O6/c1-2-38-42(56)7-4-34-23-37(68)24-40(46(34)38)48-47(57)49-41(27-59-48)50(66-15-3-14-58-45(70)30-66)62-53(61-49)73-32-55(10-11-55)31-64-16-12-54(13-17-64)25-33(26-54)28-63-18-20-65(21-19-63)36-5-6-39-35(22-36)29-67(52(39)72)43-8-9-44(69)60-51(43)71/h4-7,22-24,27,33,43,68H,2-3,8-21,25-26,28-32H2,1H3,(H,58,70)(H,60,69,71)/t43-/m0/s1
InChIKeyWUYZYCJLJPKXNB-QLKFWGTOSA-N
MW997.16 g/mol
LogP5.95
Rot. Bonds12

About (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171658029) has the molecular formula C55H62F2N10O6 and a molecular weight of 997.16 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171658029
Molecular FormulaC55H62F2N10O6
Molecular Weight997.16 g/mol
Exact Mass996.48
IUPAC Name(3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-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(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C55H62F2N10O6/c1-2-38-42(56)7-4-34-23-37(68)24-40(46(34)38)48-47(57)49-41(27-59-48)50(66-15-3-14-58-45(70)30-66)62-53(61-49)73-32-55(10-11-55)31-64-16-12-54(13-17-64)25-33(26-54)28-63-18-20-65(21-19-63)36-5-6-39-35(22-36)29-67(52(39)72)43-8-9-44(69)60-51(43)71/h4-7,22-24,27,33,43,68H,2-3,8-21,25-26,28-32H2,1H3,(H,58,70)(H,60,69,71)/t43-/m0/s1
InChIKeyWUYZYCJLJPKXNB-QLKFWGTOSA-N
XLogP5.95
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.16
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-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-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171658029) is (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-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-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-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(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12.
What is the InChIKey of (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WUYZYCJLJPKXNB-QLKFWGTOSA-N. The full InChI is InChI=1S/C55H62F2N10O6/c1-2-38-42(56)7-4-34-23-37(68)24-40(46(34)38)48-47(57)49-41(27-59-48)50(66-15-3-14-58-45(70)30-66)62-53(61-49)73-32-55(10-11-55)31-64-16-12-54(13-17-64)25-33(26-54)28-63-18-20-65(21-19-63)36-5-6-39-35(22-36)29-67(52(39)72)43-8-9-44(69)60-51(43)71/h4-7,22-24,27,33,43,68H,2-3,8-21,25-26,28-32H2,1H3,(H,58,70)(H,60,69,71)/t43-/m0/s1.
What are the key properties of (3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 997.16 g/mol, XLogP of 5.95, 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-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171658029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).