(3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H56FN9O4 — CID 170728022

IUPAC(3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN(C)CCNc5ccc6c(c5OC)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)C3)cn2)N1CC1(F)CC1
InChIInChI=1S/C47H56FN9O4/c1-4-30-21-34-32(6-9-37-35(34)23-51-53-37)42(57(30)28-47(48)17-18-47)38-8-5-31(22-50-38)55-26-46(27-55)15-13-29(14-16-46)24-54(2)20-19-49-39-10-7-33-36(43(39)61-3)25-56(45(33)60)40-11-12-41(58)52-44(40)59/h4-10,22-23,29-30,40,42,49H,1,11-21,24-28H2,2-3H3,(H,51,53)(H,52,58,59)/t30-,40+,42+/m1/s1
InChIKeyDJMHOJQJJLYXQZ-UTLSTJITSA-N
MW830.02 g/mol
LogP5.77
Rot. Bonds13

About (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170728022) has the molecular formula C47H56FN9O4 and a molecular weight of 830.02 g/mol. Its IUPAC name is (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170728022
Molecular FormulaC47H56FN9O4
Molecular Weight830.02 g/mol
Exact Mass829.44
IUPAC Name(3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN(C)CCNc5ccc6c(c5OC)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)C3)cn2)N1CC1(F)CC1
InChIInChI=1S/C47H56FN9O4/c1-4-30-21-34-32(6-9-37-35(34)23-51-53-37)42(57(30)28-47(48)17-18-47)38-8-5-31(22-50-38)55-26-46(27-55)15-13-29(14-16-46)24-54(2)20-19-49-39-10-7-33-36(43(39)61-3)25-56(45(33)60)40-11-12-41(58)52-44(40)59/h4-10,22-23,29-30,40,42,49H,1,11-21,24-28H2,2-3H3,(H,51,53)(H,52,58,59)/t30-,40+,42+/m1/s1
InChIKeyDJMHOJQJJLYXQZ-UTLSTJITSA-N
XLogP5.77
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-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-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170728022) is (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN(C)CCNc5ccc6c(c5OC)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)C3)cn2)N1CC1(F)CC1.
What is the InChIKey of (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DJMHOJQJJLYXQZ-UTLSTJITSA-N. The full InChI is InChI=1S/C47H56FN9O4/c1-4-30-21-34-32(6-9-37-35(34)23-51-53-37)42(57(30)28-47(48)17-18-47)38-8-5-31(22-50-38)55-26-46(27-55)15-13-29(14-16-46)24-54(2)20-19-49-39-10-7-33-36(43(39)61-3)25-56(45(33)60)40-11-12-41(58)52-44(40)59/h4-10,22-23,29-30,40,42,49H,1,11-21,24-28H2,2-3H3,(H,51,53)(H,52,58,59)/t30-,40+,42+/m1/s1.
What are the key properties of (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 830.02 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[2-[[2-[6-[(6S,8S)-8-ethenyl-7-[(1-fluorocyclopropyl)methyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl-methylamino]ethylamino]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).