(1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide

C31H34N2O4 — CID 153347714

IUPAC(1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(O)C=C[C@@]5(CC4C(=O)NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C31H34N2O4/c1-36-23-10-9-21-15-24-29-11-12-31(35,22(16-29)27(34)32-17-19-5-3-2-4-6-19)28-30(29,25(21)26(23)37-28)13-14-33(24)18-20-7-8-20/h2-6,9-12,20,22,24,28,35H,7-8,13-18H2,1H3,(H,32,34)/t22?,24-,28-,29-,30+,31-/m1/s1
InChIKeyZOMUXXLRQCFKKA-YFPYUXHWSA-N
MW498.62 g/mol
LogP3.36
Rot. Bonds6

About (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 153347714) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 CID153347714
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name(1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(O)C=C[C@@]5(CC4C(=O)NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C31H34N2O4/c1-36-23-10-9-21-15-24-29-11-12-31(35,22(16-29)27(34)32-17-19-5-3-2-4-6-19)28-30(29,25(21)26(23)37-28)13-14-33(24)18-20-7-8-20/h2-6,9-12,20,22,24,28,35H,7-8,13-18H2,1H3,(H,32,34)/t22?,24-,28-,29-,30+,31-/m1/s1
InChIKeyZOMUXXLRQCFKKA-YFPYUXHWSA-N
XLogP3.36
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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,6S,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-11,15-dihydroxy-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 59939591
(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384805
(1R,2S,6R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384803
5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 53461497
(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
benzyl N-[(1R,2S,6S)-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]carbamate
CID 59939565
1-[(1S,2R,6S,14S,15S,16R)-5-(cyclopropylmethyl)-15-methoxy-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 166672854
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-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 151048922
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
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(2-phenylethyl)-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 59939577
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 140868424
benzyl (1S,2R,6R,14R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13,16-dioxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-17-carboxylate
CID 59808623

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 153347714) is (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 COc1ccc2c3c1O[C@H]1[C@@]4(O)C=C[C@@]5(CC4C(=O)NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 ZOMUXXLRQCFKKA-YFPYUXHWSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-36-23-10-9-21-15-24-29-11-12-31(35,22(16-29)27(34)32-17-19-5-3-2-4-6-19)28-30(29,25(21)26(23)37-28)13-14-33(24)18-20-7-8-20/h2-6,9-12,20,22,24,28,35H,7-8,13-18H2,1H3,(H,32,34)/t22?,24-,28-,29-,30+,31-/m1/s1.
What are the key properties of (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 498.62 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 153347714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).