2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane

C86H104Cl3N11O7Si — CID 158082754

IUPAC2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane
SMILESC.CC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@@H]1N1C(=O)c2cc(Cc3ccc(Cl)nc3)c3cccnc3c2C1CC=O.CN(C)CCC1c2c(cc(Cc3ccc(Cl)nc3)c3cccnc23)C(=O)N1[C@H]1CCCC[C@@H]1O.CN(C)CCC1c2c(cc(Cc3ccc(Cl)nc3)c3cccnc23)C(=O)N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C31H38ClN3O3Si.2C27H31ClN4O2.CH4/c1-31(2,3)39(4,5)38-26-11-7-6-10-24(26)35-25(14-16-36)28-23(30(35)37)18-21(22-9-8-15-33-29(22)28)17-20-12-13-27(32)34-19-20;2*1-31(2)13-11-22-25-20(27(34)32(22)21-7-3-4-8-23(21)33)15-18(19-6-5-12-29-26(19)25)14-17-9-10-24(28)30-16-17;/h8-9,12-13,15-16,18-19,24-26H,6-7,10-11,14,17H2,1-5H3;2*5-6,9-10,12,15-16,21-23,33H,3-4,7-8,11,13-14H2,1-2H3;1H4/t24-,25?,26-;2*21-,22?,23-;/m000./s1
InChIKeyFNDQKRTZZVMOGY-NREJVRDTSA-N
MW1538.29 g/mol
LogP17.18
Rot. Bonds19

About 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane

2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane (PubChem CID 158082754) has the molecular formula C86H104Cl3N11O7Si and a molecular weight of 1538.29 g/mol. Its IUPAC name is 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane.

Molecular Properties

Compound Name2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane
PubChem CID158082754
Molecular FormulaC86H104Cl3N11O7Si
Molecular Weight1538.29 g/mol
Exact Mass1535.70
IUPAC Name2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane
SMILESC.CC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@@H]1N1C(=O)c2cc(Cc3ccc(Cl)nc3)c3cccnc3c2C1CC=O.CN(C)CCC1c2c(cc(Cc3ccc(Cl)nc3)c3cccnc23)C(=O)N1[C@H]1CCCC[C@@H]1O.CN(C)CCC1c2c(cc(Cc3ccc(Cl)nc3)c3cccnc23)C(=O)N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C31H38ClN3O3Si.2C27H31ClN4O2.CH4/c1-31(2,3)39(4,5)38-26-11-7-6-10-24(26)35-25(14-16-36)28-23(30(35)37)18-21(22-9-8-15-33-29(22)28)17-20-12-13-27(32)34-19-20;2*1-31(2)13-11-22-25-20(27(34)32(22)21-7-3-4-8-23(21)33)15-18(19-6-5-12-29-26(19)25)14-17-9-10-24(28)30-16-17;/h8-9,12-13,15-16,18-19,24-26H,6-7,10-11,14,17H2,1-5H3;2*5-6,9-10,12,15-16,21-23,33H,3-4,7-8,11,13-14H2,1-2H3;1H4/t24-,25?,26-;2*21-,22?,23-;/m000./s1
InChIKeyFNDQKRTZZVMOGY-NREJVRDTSA-N
XLogP17.18
TPSA211.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.29
LogP ≤ 517.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane?
The IUPAC name of 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane (CID 158082754) is 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane.
What is the SMILES notation for 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane?
The canonical SMILES for 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane is C.CC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@@H]1N1C(=O)c2cc(Cc3ccc(Cl)nc3)c3cccnc3c2C1CC=O.CN(C)CCC1c2c(cc(Cc3ccc(Cl)nc3)c3cccnc23)C(=O)N1[C@H]1CCCC[C@@H]1O.CN(C)CCC1c2c(cc(Cc3ccc(Cl)nc3)c3cccnc23)C(=O)N1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane?
The InChIKey is FNDQKRTZZVMOGY-NREJVRDTSA-N. The full InChI is InChI=1S/C31H38ClN3O3Si.2C27H31ClN4O2.CH4/c1-31(2,3)39(4,5)38-26-11-7-6-10-24(26)35-25(14-16-36)28-23(30(35)37)18-21(22-9-8-15-33-29(22)28)17-20-12-13-27(32)34-19-20;2*1-31(2)13-11-22-25-20(27(34)32(22)21-7-3-4-8-23(21)33)15-18(19-6-5-12-29-26(19)25)14-17-9-10-24(28)30-16-17;/h8-9,12-13,15-16,18-19,24-26H,6-7,10-11,14,17H2,1-5H3;2*5-6,9-10,12,15-16,21-23,33H,3-4,7-8,11,13-14H2,1-2H3;1H4/t24-,25?,26-;2*21-,22?,23-;/m000./s1.
What are the key properties of 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane?
2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane has a molecular weight of 1538.29 g/mol, XLogP of 17.18, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane is sourced from PubChem (CID 158082754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).