methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate

C20H20N2O4 — CID 102061537

IUPACmethyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(=O)c3[nH]c4ccccc4c3C[C@@H]1N(C)C=C2C=O
InChIInChI=1S/C20H20N2O4/c1-22-9-11(10-23)13-8-17(24)19-14(7-16(22)18(13)20(25)26-2)12-5-3-4-6-15(12)21-19/h3-6,9-10,13,16,18,21H,7-8H2,1-2H3/t13-,16-,18+/m0/s1
InChIKeyYQIXIDJOTMBOLU-QANKJYHBSA-N
MW352.39 g/mol
LogP2.10
Rot. Bonds2

About methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate

methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate (PubChem CID 102061537) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate
PubChem CID102061537
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(=O)c3[nH]c4ccccc4c3C[C@@H]1N(C)C=C2C=O
InChIInChI=1S/C20H20N2O4/c1-22-9-11(10-23)13-8-17(24)19-14(7-16(22)18(13)20(25)26-2)12-5-3-4-6-15(12)21-19/h3-6,9-10,13,16,18,21H,7-8H2,1-2H3/t13-,16-,18+/m0/s1
InChIKeyYQIXIDJOTMBOLU-QANKJYHBSA-N
XLogP2.10
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate with MolForge

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Related Compounds

methyl (1S,15R,18R)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 3054498
methyl (1S,14S,15S,18R)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 45268651
methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride
CID 21153058
methyl (1S,15E)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 5383814
methyl (1S,14R,15Z,18S)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 101277403
(1S,14R,15E,18R)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid
CID 162966556
(1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
CID 163015309
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate
CID 56950085
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 14218278

Frequently Asked Questions

What is the IUPAC name of methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate?
The IUPAC name of methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate (CID 102061537) is methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate.
What is the SMILES notation for methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate?
The canonical SMILES for methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate is COC(=O)[C@@H]1[C@H]2CC(=O)c3[nH]c4ccccc4c3C[C@@H]1N(C)C=C2C=O.
What is the InChIKey of methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate?
The InChIKey is YQIXIDJOTMBOLU-QANKJYHBSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-22-9-11(10-23)13-8-17(24)19-14(7-16(22)18(13)20(25)26-2)12-5-3-4-6-15(12)21-19/h3-6,9-10,13,16,18,21H,7-8H2,1-2H3/t13-,16-,18+/m0/s1.
What are the key properties of methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate?
methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate is sourced from PubChem (CID 102061537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).