CID 72737113

C33H38N7O2 — CID 72737113

IUPAC—
SMILESC/C(=N\NC1=Nc2ccccc2C2Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3C2C1)c1ccccn1
InChIInChI=1S/C33H38N7O2/c1-20(26-11-8-9-15-34-26)38-39-29-17-25-24-16-21(31(41)35-22-18-32(2,3)40(42)33(4,5)19-22)13-14-28(24)37-30(25)23-10-6-7-12-27(23)36-29/h6-16,22,25,30,37H,17-19H2,1-5H3,(H,35,41)(H,36,39)/b38-20+
InChIKeyBEQWBADWZZJCCI-CHSHITCJSA-N
MW564.71 g/mol
LogP5.88
Rot. Bonds4

About CID 72737113

CID 72737113 (PubChem CID 72737113) has the molecular formula C33H38N7O2 and a molecular weight of 564.71 g/mol.

Molecular Properties

Compound NameCID 72737113
PubChem CID72737113
Molecular FormulaC33H38N7O2
Molecular Weight564.71 g/mol
Exact Mass564.31
IUPAC Name—
SMILESC/C(=N\NC1=Nc2ccccc2C2Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3C2C1)c1ccccn1
InChIInChI=1S/C33H38N7O2/c1-20(26-11-8-9-15-34-26)38-39-29-17-25-24-16-21(31(41)35-22-18-32(2,3)40(42)33(4,5)19-22)13-14-28(24)37-30(25)23-10-6-7-12-27(23)36-29/h6-16,22,25,30,37H,17-19H2,1-5H3,(H,35,41)(H,36,39)/b38-20+
InChIKeyBEQWBADWZZJCCI-CHSHITCJSA-N
XLogP5.88
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 72737113?
The IUPAC name of CID 72737113 (CID 72737113) is not available.
What is the SMILES notation for CID 72737113?
The canonical SMILES for CID 72737113 is C/C(=N\NC1=Nc2ccccc2C2Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3C2C1)c1ccccn1.
What is the InChIKey of CID 72737113?
The InChIKey is BEQWBADWZZJCCI-CHSHITCJSA-N. The full InChI is InChI=1S/C33H38N7O2/c1-20(26-11-8-9-15-34-26)38-39-29-17-25-24-16-21(31(41)35-22-18-32(2,3)40(42)33(4,5)19-22)13-14-28(24)37-30(25)23-10-6-7-12-27(23)36-29/h6-16,22,25,30,37H,17-19H2,1-5H3,(H,35,41)(H,36,39)/b38-20+.
What are the key properties of CID 72737113?
CID 72737113 has a molecular weight of 564.71 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72737113 is sourced from PubChem (CID 72737113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).