(1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide

C30H33N3O6 — CID 139216392

IUPAC(1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)[C@@H]2C[C@@]34C=C[C@]2(OC)[C@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1
InChIInChI=1S/C30H33N3O6/c1-33-14-13-29-23-18-7-10-21(37-3)24(23)39-27(29)30(38-4)12-11-28(29,22(33)15-18)16-20(30)26(35)32-31-25(34)17-5-8-19(36-2)9-6-17/h5-12,20,22,27H,13-16H2,1-4H3,(H,31,34)(H,32,35)/t20-,22+,27-,28+,29-,30+/m0/s1
InChIKeyKNSBYRLPDYSYCM-ZUILQLBVSA-N
MW531.61 g/mol
LogP2.39
Rot. Bonds5

About (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide

(1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide (PubChem CID 139216392) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide.

Molecular Properties

Compound Name(1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide
PubChem CID139216392
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name(1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)[C@@H]2C[C@@]34C=C[C@]2(OC)[C@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1
InChIInChI=1S/C30H33N3O6/c1-33-14-13-29-23-18-7-10-21(37-3)24(23)39-27(29)30(38-4)12-11-28(29,22(33)15-18)16-20(30)26(35)32-31-25(34)17-5-8-19(36-2)9-6-17/h5-12,20,22,27H,13-16H2,1-4H3,(H,31,34)(H,32,35)/t20-,22+,27-,28+,29-,30+/m0/s1
InChIKeyKNSBYRLPDYSYCM-ZUILQLBVSA-N
XLogP2.39
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide with MolForge

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Related Compounds

(1R,2S,6R,14R,15R,16S)-N'-acetyl-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide
CID 73352911
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride
CID 166597391
[(1R,2S,6R,14R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-phenylmethanone
CID 138756679
ethyl 2-[[(1S,2S,6R,14S,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]acetate
CID 98105598
1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]butan-1-one
CID 118067384
ethyl (1R,2S,6S,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylate
CID 124902158
1-[(1R,2S,6R,14R,15R)-11-butoxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 90266956
1-[(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanol
CID 59888095
[(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]methanamine
CID 23631378

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide?
The IUPAC name of (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide (CID 139216392) is (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide.
What is the SMILES notation for (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide?
The canonical SMILES for (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide is COc1ccc(C(=O)NNC(=O)[C@@H]2C[C@@]34C=C[C@]2(OC)[C@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1.
What is the InChIKey of (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide?
The InChIKey is KNSBYRLPDYSYCM-ZUILQLBVSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-33-14-13-29-23-18-7-10-21(37-3)24(23)39-27(29)30(38-4)12-11-28(29,22(33)15-18)16-20(30)26(35)32-31-25(34)17-5-8-19(36-2)9-6-17/h5-12,20,22,27H,13-16H2,1-4H3,(H,31,34)(H,32,35)/t20-,22+,27-,28+,29-,30+/m0/s1.
What are the key properties of (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide?
(1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide has a molecular weight of 531.61 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbohydrazide is sourced from PubChem (CID 139216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).