CID 91576598

C29H30ClN3O — CID 91576598

IUPAC—
SMILESCCc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1
InChIInChI=1S/C29H30ClN3O/c1-3-19-14-24(16-25(30)15-19)22-8-9-23-18-28(12-10-20-6-4-5-7-21(20)11-13-28)29(26(23)17-22)32-27(31)33(2)34-29/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,31,32)
InChIKeyTXBSZZNJZICAED-UHFFFAOYSA-N
MW472.03 g/mol
LogP6.04
Rot. Bonds2

About CID 91576598

CID 91576598 (PubChem CID 91576598) has the molecular formula C29H30ClN3O and a molecular weight of 472.03 g/mol.

Molecular Properties

Compound NameCID 91576598
PubChem CID91576598
Molecular FormulaC29H30ClN3O
Molecular Weight472.03 g/mol
Exact Mass471.21
IUPAC Name—
SMILESCCc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1
InChIInChI=1S/C29H30ClN3O/c1-3-19-14-24(16-25(30)15-19)22-8-9-23-18-28(12-10-20-6-4-5-7-21(20)11-13-28)29(26(23)17-22)32-27(31)33(2)34-29/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,31,32)
InChIKeyTXBSZZNJZICAED-UHFFFAOYSA-N
XLogP6.04
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 91576598?
The IUPAC name of CID 91576598 (CID 91576598) is not available.
What is the SMILES notation for CID 91576598?
The canonical SMILES for CID 91576598 is CCc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1.
What is the InChIKey of CID 91576598?
The InChIKey is TXBSZZNJZICAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O/c1-3-19-14-24(16-25(30)15-19)22-8-9-23-18-28(12-10-20-6-4-5-7-21(20)11-13-28)29(26(23)17-22)32-27(31)33(2)34-29/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,31,32).
What are the key properties of CID 91576598?
CID 91576598 has a molecular weight of 472.03 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91576598 is sourced from PubChem (CID 91576598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).