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-14-yl]pyrazine-2-carboxamide

C30H37N5O4 — CID 54636717

IUPACN-[(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-14-yl]pyrazine-2-carboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-11-10-24(33-29(36)26-17-31-13-14-32-26)16-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22-,28+/m0/s1
InChIKeyRLWOHOYDYFOQKM-RXYILKCJSA-N
MW531.66 g/mol
LogP3.78
Rot. Bonds6

About 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-14-yl]pyrazine-2-carboxamide

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-14-yl]pyrazine-2-carboxamide (PubChem CID 54636717) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 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-14-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(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-14-yl]pyrazine-2-carboxamide
PubChem CID54636717
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC NameN-[(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-14-yl]pyrazine-2-carboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-11-10-24(33-29(36)26-17-31-13-14-32-26)16-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22-,28+/m0/s1
InChIKeyRLWOHOYDYFOQKM-RXYILKCJSA-N
XLogP3.78
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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-14-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(4R,7R,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]pyrazine-2-carboxamide
CID 54636719
N-[(4S,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]pyrazine-2-carboxamide
CID 54631521
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,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide
CID 54636762
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide
CID 54633338
3-methoxy-N-[(4S,7R,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]benzamide
CID 54631788
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,7R,8S)-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]pyrazine-2-carboxamide
CID 54632969
1-cyclohexyl-3-[(4R,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]urea
CID 54631455
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54631603
N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]pyrazine-2-carboxamide
CID 54633975
N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]pyrazine-2-carboxamide
CID 54633980

Frequently Asked Questions

What is the IUPAC name of 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-14-yl]pyrazine-2-carboxamide?
The IUPAC name of 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-14-yl]pyrazine-2-carboxamide (CID 54636717) is 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-14-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 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-14-yl]pyrazine-2-carboxamide?
The canonical SMILES for 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-14-yl]pyrazine-2-carboxamide is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C.
What is the InChIKey of 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-14-yl]pyrazine-2-carboxamide?
The InChIKey is RLWOHOYDYFOQKM-RXYILKCJSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-11-10-24(33-29(36)26-17-31-13-14-32-26)16-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22-,28+/m0/s1.
What are the key properties of 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-14-yl]pyrazine-2-carboxamide?
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-14-yl]pyrazine-2-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-14-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54636717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).