1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

C25H40N4O4 — CID 54632433

IUPAC1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18-,23+/m0/s1
InChIKeyZWOJFBYNCHARNU-IUKKYPGJSA-N
MW460.62 g/mol
LogP3.58
Rot. Bonds3

About 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (PubChem CID 54632433) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
PubChem CID54632433
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18-,23+/m0/s1
InChIKeyZWOJFBYNCHARNU-IUKKYPGJSA-N
XLogP3.58
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-3-[(4R,7S,8S)-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]urea
CID 54637603
1-cyclopentyl-3-[(4S,7R,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-14-yl]urea
CID 71759821
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
1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
CID 54633940
1-(4-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54632537
1-(4-chlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54632296
N-[(4S,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-14-yl]benzamide
CID 54633687
1-(3-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54634114
N-[(4S,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-14-yl]butanamide
CID 54633207
N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54633205
1-(2-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54634837
N-[(4S,7S,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]cyclohexanecarboxamide
CID 54634120

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (CID 54632433) is 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C.
What is the InChIKey of 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?
The InChIKey is ZWOJFBYNCHARNU-IUKKYPGJSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18-,23+/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?
1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea has a molecular weight of 460.62 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is sourced from PubChem (CID 54632433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).