N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide

C31H44N4O5 — CID 134692472

IUPACN-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide
SMILESCCC(C)C1NC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C)C(C(C)C)Oc2ccc(cc2)C(O)CNC1=O
InChIInChI=1S/C31H44N4O5/c1-7-20(4)26-30(38)32-18-25(36)22-13-15-23(16-14-22)40-28(19(2)3)27(31(39)33-26)34-29(37)24(35(5)6)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,38)(H,33,39)(H,34,37)
InChIKeyYCIPFWPWHIKQMW-UHFFFAOYSA-N
MW552.72 g/mol
LogP2.44
Rot. Bonds8

About N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide

N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide (PubChem CID 134692472) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide
PubChem CID134692472
Molecular FormulaC31H44N4O5
Molecular Weight552.72 g/mol
Exact Mass552.33
IUPAC NameN-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide
SMILESCCC(C)C1NC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C)C(C(C)C)Oc2ccc(cc2)C(O)CNC1=O
InChIInChI=1S/C31H44N4O5/c1-7-20(4)26-30(38)32-18-25(36)22-13-15-23(16-14-22)40-28(19(2)3)27(31(39)33-26)34-29(37)24(35(5)6)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,38)(H,33,39)(H,34,37)
InChIKeyYCIPFWPWHIKQMW-UHFFFAOYSA-N
XLogP2.44
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide?
The IUPAC name of N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide (CID 134692472) is N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide.
What is the SMILES notation for N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide?
The canonical SMILES for N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide is CCC(C)C1NC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C)C(C(C)C)Oc2ccc(cc2)C(O)CNC1=O.
What is the InChIKey of N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide?
The InChIKey is YCIPFWPWHIKQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-7-20(4)26-30(38)32-18-25(36)22-13-15-23(16-14-22)40-28(19(2)3)27(31(39)33-26)34-29(37)24(35(5)6)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,38)(H,33,39)(H,34,37).
What are the key properties of N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide?
N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide has a molecular weight of 552.72 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-butan-2-yl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl)-2-(dimethylamino)-3-phenylpropanamide is sourced from PubChem (CID 134692472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).