7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone

C35H53N5O7 — CID 44715312

IUPAC7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone
SMILESCC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O
InChIInChI=1S/C35H53N5O7/c1-21(2)19-27-33(44)39(8)30(23(5)6)34(45)38(7)29(22(3)4)32(43)37-25(20-24-13-10-9-11-14-24)31(42)36-17-16-28(41)40-18-12-15-26(40)35(46)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,42)(H,37,43)
InChIKeyRPJBXUNEXVNBIF-UHFFFAOYSA-N
MW655.84 g/mol
LogP2.15
Rot. Bonds6

About 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone

7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone (PubChem CID 44715312) has the molecular formula C35H53N5O7 and a molecular weight of 655.84 g/mol. Its IUPAC name is 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone.

Molecular Properties

Compound Name7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone
PubChem CID44715312
Molecular FormulaC35H53N5O7
Molecular Weight655.84 g/mol
Exact Mass655.39
IUPAC Name7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone
SMILESCC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O
InChIInChI=1S/C35H53N5O7/c1-21(2)19-27-33(44)39(8)30(23(5)6)34(45)38(7)29(22(3)4)32(43)37-25(20-24-13-10-9-11-14-24)31(42)36-17-16-28(41)40-18-12-15-26(40)35(46)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,42)(H,37,43)
InChIKeyRPJBXUNEXVNBIF-UHFFFAOYSA-N
XLogP2.15
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.84
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone?
The IUPAC name of 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone (CID 44715312) is 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone.
What is the SMILES notation for 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone?
The canonical SMILES for 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone is CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O.
What is the InChIKey of 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone?
The InChIKey is RPJBXUNEXVNBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O7/c1-21(2)19-27-33(44)39(8)30(23(5)6)34(45)38(7)29(22(3)4)32(43)37-25(20-24-13-10-9-11-14-24)31(42)36-17-16-28(41)40-18-12-15-26(40)35(46)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,42)(H,37,43).
What are the key properties of 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone?
7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone has a molecular weight of 655.84 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone is sourced from PubChem (CID 44715312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).