ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C36H43N5O7 — CID 173484524

IUPACethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](Nc1ccc(OC)nc1)C(=O)N1C[C@H](Oc3nccc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H43N5O7/c1-4-47-35(44)36-20-24(36)10-8-6-5-7-9-11-29(39-25-12-15-31(46-3)38-21-25)34(43)41-22-27(19-30(41)32(42)40-36)48-33-28-14-13-26(45-2)18-23(28)16-17-37-33/h8,10,12-18,21,24,27,29-30,39H,4-7,9,11,19-20,22H2,1-3H3,(H,40,42)/b10-8-/t24-,27+,29-,30-,36+/m0/s1
InChIKeyZYUVTZSWPONNIM-YIBSPXQOSA-N
MW657.77 g/mol
LogP4.43
Rot. Bonds8

About ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 173484524) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID173484524
Molecular FormulaC36H43N5O7
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC Nameethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](Nc1ccc(OC)nc1)C(=O)N1C[C@H](Oc3nccc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H43N5O7/c1-4-47-35(44)36-20-24(36)10-8-6-5-7-9-11-29(39-25-12-15-31(46-3)38-21-25)34(43)41-22-27(19-30(41)32(42)40-36)48-33-28-14-13-26(45-2)18-23(28)16-17-37-33/h8,10,12-18,21,24,27,29-30,39H,4-7,9,11,19-20,22H2,1-3H3,(H,40,42)/b10-8-/t24-,27+,29-,30-,36+/m0/s1
InChIKeyZYUVTZSWPONNIM-YIBSPXQOSA-N
XLogP4.43
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68748246
ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91453970
(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70215218
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid
CID 131737631
ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 131737632
(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91579902
(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 21080119
ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91610505
ethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59990373
ethyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-fluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68500065
ethyl (1S,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-piperidin-1-yl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 90898310

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 173484524) is ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](Nc1ccc(OC)nc1)C(=O)N1C[C@H](Oc3nccc4cc(OC)ccc34)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is ZYUVTZSWPONNIM-YIBSPXQOSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-4-47-35(44)36-20-24(36)10-8-6-5-7-9-11-29(39-25-12-15-31(46-3)38-21-25)34(43)41-22-27(19-30(41)32(42)40-36)48-33-28-14-13-26(45-2)18-23(28)16-17-37-33/h8,10,12-18,21,24,27,29-30,39H,4-7,9,11,19-20,22H2,1-3H3,(H,40,42)/b10-8-/t24-,27+,29-,30-,36+/m0/s1.
What are the key properties of ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 657.77 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6R,7Z,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(6-methoxy-3-pyridinyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 173484524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).