N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide

C29H39N3O4 — CID 54635675

IUPACN-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C
InChIInChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-16-24(30-28(33)23-10-11-23)12-13-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m1/s1
InChIKeyZAYQWEGXMJCZSW-LGVUCKNBSA-N
MW493.65 g/mol
LogP4.08
Rot. Bonds6

About N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide

N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide (PubChem CID 54635675) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
PubChem CID54635675
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC NameN-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C
InChIInChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-16-24(30-28(33)23-10-11-23)12-13-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m1/s1
InChIKeyZAYQWEGXMJCZSW-LGVUCKNBSA-N
XLogP4.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635938
2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]acetamide
CID 54635586
N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
CID 54636965
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
CID 54637331
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
CID 54637162
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54633668
N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
CID 54637002
N-[(4S,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
CID 54637124
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54634136
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(oxan-4-ylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
CID 54633393
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
CID 54637201
N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]oxane-4-carboxamide
CID 54637321

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide (CID 54635675) is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C.
What is the InChIKey of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide?
The InChIKey is ZAYQWEGXMJCZSW-LGVUCKNBSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-16-24(30-28(33)23-10-11-23)12-13-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m1/s1.
What are the key properties of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide?
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide has a molecular weight of 493.65 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54635675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).