CID 160529153

C29H33ClN2O6 — CID 160529153

IUPAC—
SMILESCc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)C1(COC(CC(=O)OC(C)(C)C)=N1)C1(COC1)C(C)(C)O2
InChIInChI=1S/C29H33ClN2O6/c1-17-9-19(30)13-31-25(17)21(33)11-18-7-8-22-20(10-18)29(28(14-35-15-28)27(5,6)37-22)16-36-23(32-29)12-24(34)38-26(2,3)4/h7-10,13H,11-12,14-16H2,1-6H3
InChIKeyQVHOCLXTCWFRSH-UHFFFAOYSA-N
MW541.04 g/mol
LogP5.01
Rot. Bonds5

About CID 160529153

CID 160529153 (PubChem CID 160529153) has the molecular formula C29H33ClN2O6 and a molecular weight of 541.04 g/mol.

Molecular Properties

Compound NameCID 160529153
PubChem CID160529153
Molecular FormulaC29H33ClN2O6
Molecular Weight541.04 g/mol
Exact Mass540.20
IUPAC Name—
SMILESCc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)C1(COC(CC(=O)OC(C)(C)C)=N1)C1(COC1)C(C)(C)O2
InChIInChI=1S/C29H33ClN2O6/c1-17-9-19(30)13-31-25(17)21(33)11-18-7-8-22-20(10-18)29(28(14-35-15-28)27(5,6)37-22)16-36-23(32-29)12-24(34)38-26(2,3)4/h7-10,13H,11-12,14-16H2,1-6H3
InChIKeyQVHOCLXTCWFRSH-UHFFFAOYSA-N
XLogP5.01
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 160529153?
The IUPAC name of CID 160529153 (CID 160529153) is not available.
What is the SMILES notation for CID 160529153?
The canonical SMILES for CID 160529153 is Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)C1(COC(CC(=O)OC(C)(C)C)=N1)C1(COC1)C(C)(C)O2.
What is the InChIKey of CID 160529153?
The InChIKey is QVHOCLXTCWFRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O6/c1-17-9-19(30)13-31-25(17)21(33)11-18-7-8-22-20(10-18)29(28(14-35-15-28)27(5,6)37-22)16-36-23(32-29)12-24(34)38-26(2,3)4/h7-10,13H,11-12,14-16H2,1-6H3.
What are the key properties of CID 160529153?
CID 160529153 has a molecular weight of 541.04 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160529153 is sourced from PubChem (CID 160529153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).