1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

C33H43N5O4 — CID 54633693

IUPAC1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
SMILESCO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@@H]1C
InChIInChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31-/m0/s1
InChIKeyDZGZFXRKNSZUSK-MKGJDZFWSA-N
MW573.74 g/mol
LogP5.28
Rot. Bonds6

About 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (PubChem CID 54633693) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
PubChem CID54633693
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC Name1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
SMILESCO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@@H]1C
InChIInChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31-/m0/s1
InChIKeyDZGZFXRKNSZUSK-MKGJDZFWSA-N
XLogP5.28
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (CID 54633693) is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?
The InChIKey is DZGZFXRKNSZUSK-MKGJDZFWSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31-/m0/s1.
What are the key properties of 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?
1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea has a molecular weight of 573.74 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea is sourced from PubChem (CID 54633693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).