methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate

C29H33N3O4 — CID 153423709

IUPACmethyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate
SMILES[C-]#[N+]N1CCc2c([nH]c3ccccc23)[C@@H](OCc2ccccc2)C[C@H]2[C@@H](CC[C@H](O)[C@@H]2C(=O)OC)C1
InChIInChI=1S/C29H33N3O4/c1-30-32-15-14-22-21-10-6-7-11-24(21)31-28(22)26(36-18-19-8-4-3-5-9-19)16-23-20(17-32)12-13-25(33)27(23)29(34)35-2/h3-11,20,23,25-27,31,33H,12-18H2,2H3/t20-,23-,25-,26-,27+/m0/s1
InChIKeyQXZUFOQOVQDVDL-UVCDWSHASA-N
MW487.60 g/mol
LogP4.68
Rot. Bonds4

About methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate

methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate (PubChem CID 153423709) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate
PubChem CID153423709
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namemethyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate
SMILES[C-]#[N+]N1CCc2c([nH]c3ccccc23)[C@@H](OCc2ccccc2)C[C@H]2[C@@H](CC[C@H](O)[C@@H]2C(=O)OC)C1
InChIInChI=1S/C29H33N3O4/c1-30-32-15-14-22-21-10-6-7-11-24(21)31-28(22)26(36-18-19-8-4-3-5-9-19)16-23-20(17-32)12-13-25(33)27(23)29(34)35-2/h3-11,20,23,25-27,31,33H,12-18H2,2H3/t20-,23-,25-,26-,27+/m0/s1
InChIKeyQXZUFOQOVQDVDL-UVCDWSHASA-N
XLogP4.68
TPSA79.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate with MolForge

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Related Compounds

(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 69231611
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
methane;methanol;1-(2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraen-11-yl)ethanone
CID 145393586
methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile
CID 145393601
methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate
CID 157497141
methyl (1S,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
methyl (1S,15S,18S,19S,20R)-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163019272
methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733
methyl (1R,15S,17R,18S,19S,20S)-18-methoxy-17-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 59818443

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate (CID 153423709) is methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate is [C-]#[N+]N1CCc2c([nH]c3ccccc23)[C@@H](OCc2ccccc2)C[C@H]2[C@@H](CC[C@H](O)[C@@H]2C(=O)OC)C1.
What is the InChIKey of methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate?
The InChIKey is QXZUFOQOVQDVDL-UVCDWSHASA-N. The full InChI is InChI=1S/C29H33N3O4/c1-30-32-15-14-22-21-10-6-7-11-24(21)31-28(22)26(36-18-19-8-4-3-5-9-19)16-23-20(17-32)12-13-25(33)27(23)29(34)35-2/h3-11,20,23,25-27,31,33H,12-18H2,2H3/t20-,23-,25-,26-,27+/m0/s1.
What are the key properties of methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate?
methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate is sourced from PubChem (CID 153423709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).