1-(3,5-dimethyl-1,2-oxazol-4-yl)-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

C26H39N5O5 — CID 54636623

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-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
SMILESCCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H]1C
InChIInChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-12-20(9-10-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17+,23+/m0/s1
InChIKeyIOQCGRYXZPNSOV-YGKZAACZSA-N
MW501.63 g/mol
LogP4.15
Rot. Bonds5

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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

1-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (PubChem CID 54636623) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-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
PubChem CID54636623
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-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
SMILESCCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H]1C
InChIInChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-12-20(9-10-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17+,23+/m0/s1
InChIKeyIOQCGRYXZPNSOV-YGKZAACZSA-N
XLogP4.15
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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 with MolForge

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Launch Full Analysis

Related Compounds

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4R,7R,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-15-yl]urea
CID 54633397
1-[(4R,7S,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-14-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 54636687
1-[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 54632007
1-[(4R,7R,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]-3-propylurea
CID 54632306
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(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-15-yl]urea
CID 54635323
(4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54636437
1-(3-methoxyphenyl)-3-[(4S,7R,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]urea
CID 54635761
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
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
(4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54637491
(4S,7S,8S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-14-[(3-fluorophenyl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54632099
(4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54635772

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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 54636623) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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 is CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H]1C.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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?
The InChIKey is IOQCGRYXZPNSOV-YGKZAACZSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-12-20(9-10-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17+,23+/m0/s1.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-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 has a molecular weight of 501.63 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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 is sourced from PubChem (CID 54636623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).