methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

C40H44N4O3 — CID 163083683

IUPACmethyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCCC1=CCN2CC[C@]34C(=C(C(=O)OC)C[C@H]1[C@H]23)Nc1cc(O)c([C@H]2C[C@@]3(CC)C=CCN5CCc6c(n2c2ccccc62)[C@H]53)cc14
InChIInChI=1S/C40H44N4O3/c1-4-23-11-16-43-18-14-40-29-20-27(33(45)21-30(29)41-35(40)28(38(46)47-3)19-26(23)36(40)43)32-22-39(5-2)13-8-15-42-17-12-25-24-9-6-7-10-31(24)44(32)34(25)37(39)42/h6-11,13,20-21,26,32,36-37,41,45H,4-5,12,14-19,22H2,1-3H3/t26-,32-,36+,37+,39-,40+/m1/s1
InChIKeyUCIJOLNQNLRTPZ-GVTRIMDTSA-N
MW628.82 g/mol
LogP6.74
Rot. Bonds4

About methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 163083683) has the molecular formula C40H44N4O3 and a molecular weight of 628.82 g/mol. Its IUPAC name is methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID163083683
Molecular FormulaC40H44N4O3
Molecular Weight628.82 g/mol
Exact Mass628.34
IUPAC Namemethyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCCC1=CCN2CC[C@]34C(=C(C(=O)OC)C[C@H]1[C@H]23)Nc1cc(O)c([C@H]2C[C@@]3(CC)C=CCN5CCc6c(n2c2ccccc62)[C@H]53)cc14
InChIInChI=1S/C40H44N4O3/c1-4-23-11-16-43-18-14-40-29-20-27(33(45)21-30(29)41-35(40)28(38(46)47-3)19-26(23)36(40)43)32-22-39(5-2)13-8-15-42-17-12-25-24-9-6-7-10-31(24)44(32)34(25)37(39)42/h6-11,13,20-21,26,32,36-37,41,45H,4-5,12,14-19,22H2,1-3H3/t26-,32-,36+,37+,39-,40+/m1/s1
InChIKeyUCIJOLNQNLRTPZ-GVTRIMDTSA-N
XLogP6.74
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 163083683) is methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is CCC1=CCN2CC[C@]34C(=C(C(=O)OC)C[C@H]1[C@H]23)Nc1cc(O)c([C@H]2C[C@@]3(CC)C=CCN5CCc6c(n2c2ccccc62)[C@H]53)cc14.
What is the InChIKey of methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The InChIKey is UCIJOLNQNLRTPZ-GVTRIMDTSA-N. The full InChI is InChI=1S/C40H44N4O3/c1-4-23-11-16-43-18-14-40-29-20-27(33(45)21-30(29)41-35(40)28(38(46)47-3)19-26(23)36(40)43)32-22-39(5-2)13-8-15-42-17-12-25-24-9-6-7-10-31(24)44(32)34(25)37(39)42/h6-11,13,20-21,26,32,36-37,41,45H,4-5,12,14-19,22H2,1-3H3/t26-,32-,36+,37+,39-,40+/m1/s1.
What are the key properties of methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate has a molecular weight of 628.82 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,19S)-13-ethyl-4-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 163083683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).