(1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide

C32H36N2O4 — CID 90721619

IUPAC(1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
SMILESC=CCNC(=O)[C@H]1C[C@@]23C=C[C@]1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(CCc1ccccc1)[C@@H]3C5
InChIInChI=1S/C32H36N2O4/c1-4-16-33-28(35)23-20-30-13-14-32(23,37-3)29-31(30)15-18-34(17-12-21-8-6-5-7-9-21)25(30)19-22-10-11-24(36-2)27(38-29)26(22)31/h4-11,13-14,23,25,29H,1,12,15-20H2,2-3H3,(H,33,35)/t23-,25-,29?,30-,31+,32-/m1/s1
InChIKeyLNQYIYCCWKEEJM-WQVSBGRGSA-N
MW512.65 g/mol
LogP3.83
Rot. Bonds8

About (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide

(1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide (PubChem CID 90721619) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide.

Molecular Properties

Compound Name(1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
PubChem CID90721619
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name(1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
SMILESC=CCNC(=O)[C@H]1C[C@@]23C=C[C@]1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(CCc1ccccc1)[C@@H]3C5
InChIInChI=1S/C32H36N2O4/c1-4-16-33-28(35)23-20-30-13-14-32(23,37-3)29-31(30)15-18-34(17-12-21-8-6-5-7-9-21)25(30)19-22-10-11-24(36-2)27(38-29)26(22)31/h4-11,13-14,23,25,29H,1,12,15-20H2,2-3H3,(H,33,35)/t23-,25-,29?,30-,31+,32-/m1/s1
InChIKeyLNQYIYCCWKEEJM-WQVSBGRGSA-N
XLogP3.83
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide with MolForge

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Related Compounds

[(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
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-[(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-[(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
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
(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
(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
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,6R,14R,15R,16S)-15-methoxy-5-methyl-11-phenylmethoxy-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 139374336
1-[(1R,6R,14R,15R)-15-methoxy-5-methyl-11-phenylmethoxy-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 139374094
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-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
CID 59939575
N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide
CID 91225552

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide?
The IUPAC name of (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide (CID 90721619) is (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide.
What is the SMILES notation for (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide?
The canonical SMILES for (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide is C=CCNC(=O)[C@H]1C[C@@]23C=C[C@]1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(CCc1ccccc1)[C@@H]3C5.
What is the InChIKey of (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide?
The InChIKey is LNQYIYCCWKEEJM-WQVSBGRGSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-4-16-33-28(35)23-20-30-13-14-32(23,37-3)29-31(30)15-18-34(17-12-21-8-6-5-7-9-21)25(30)19-22-10-11-24(36-2)27(38-29)26(22)31/h4-11,13-14,23,25,29H,1,12,15-20H2,2-3H3,(H,33,35)/t23-,25-,29?,30-,31+,32-/m1/s1.
What are the key properties of (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide?
(1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-N-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide is sourced from PubChem (CID 90721619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).