N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide

C29H45N3O4 — CID 54637292

IUPACN-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C
InChIInChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-14-13-24(30-28(33)23-11-8-12-23)15-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m1/s1
InChIKeyQSOWRIJEXJJTJS-LGVUCKNBSA-N
MW499.70 g/mol
LogP4.81
Rot. Bonds5

About N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide

N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide (PubChem CID 54637292) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
PubChem CID54637292
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC NameN-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C
InChIInChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-14-13-24(30-28(33)23-11-8-12-23)15-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m1/s1
InChIKeyQSOWRIJEXJJTJS-LGVUCKNBSA-N
XLogP4.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide (CID 54637292) is N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C.
What is the InChIKey of N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide?
The InChIKey is QSOWRIJEXJJTJS-LGVUCKNBSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-14-13-24(30-28(33)23-11-8-12-23)15-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m1/s1.
What are the key properties of N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide?
N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide has a molecular weight of 499.70 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54637292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).