1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one

C46H63N9O6 — CID 10234543

IUPAC1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one
SMILESCCCn1ncc2c(N3CCN(C(=O)C4CCC5(c6cc(OC)c(OC)cc6CCN5C(=O)CCNC)C(C5c6cc(OC)c(OC)cc6CCN5CC)C4)CC3)ncnc21
InChIInChI=1S/C46H63N9O6/c1-8-16-55-44-34(28-50-55)43(48-29-49-44)52-19-21-53(22-20-52)45(57)32-10-14-46(35-27-40(61-7)38(59-5)25-31(35)13-18-54(46)41(56)11-15-47-3)36(23-32)42-33-26-39(60-6)37(58-4)24-30(33)12-17-51(42)9-2/h24-29,32,36,42,47H,8-23H2,1-7H3
InChIKeyLHFWRIHRGIIVHA-UHFFFAOYSA-N
MW838.07 g/mol
LogP4.84
Rot. Bonds13

About 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one

1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one (PubChem CID 10234543) has the molecular formula C46H63N9O6 and a molecular weight of 838.07 g/mol. Its IUPAC name is 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one
PubChem CID10234543
Molecular FormulaC46H63N9O6
Molecular Weight838.07 g/mol
Exact Mass837.49
IUPAC Name1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one
SMILESCCCn1ncc2c(N3CCN(C(=O)C4CCC5(c6cc(OC)c(OC)cc6CCN5C(=O)CCNC)C(C5c6cc(OC)c(OC)cc6CCN5CC)C4)CC3)ncnc21
InChIInChI=1S/C46H63N9O6/c1-8-16-55-44-34(28-50-55)43(48-29-49-44)52-19-21-53(22-20-52)45(57)32-10-14-46(35-27-40(61-7)38(59-5)25-31(35)13-18-54(46)41(56)11-15-47-3)36(23-32)42-33-26-39(60-6)37(58-4)24-30(33)12-17-51(42)9-2/h24-29,32,36,42,47H,8-23H2,1-7H3
InChIKeyLHFWRIHRGIIVHA-UHFFFAOYSA-N
XLogP4.84
TPSA139.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.07
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one?
The IUPAC name of 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one (CID 10234543) is 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one.
What is the SMILES notation for 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one?
The canonical SMILES for 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one is CCCn1ncc2c(N3CCN(C(=O)C4CCC5(c6cc(OC)c(OC)cc6CCN5C(=O)CCNC)C(C5c6cc(OC)c(OC)cc6CCN5CC)C4)CC3)ncnc21.
What is the InChIKey of 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one?
The InChIKey is LHFWRIHRGIIVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N9O6/c1-8-16-55-44-34(28-50-55)43(48-29-49-44)52-19-21-53(22-20-52)45(57)32-10-14-46(35-27-40(61-7)38(59-5)25-31(35)13-18-54(46)41(56)11-15-47-3)36(23-32)42-33-26-39(60-6)37(58-4)24-30(33)12-17-51(42)9-2/h24-29,32,36,42,47H,8-23H2,1-7H3.
What are the key properties of 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one?
1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one has a molecular weight of 838.07 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one is sourced from PubChem (CID 10234543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).