CID 4837543

C32H31N3O4 — CID 4837543

IUPAC—
SMILESCCCOc1cccc(C(=O)C2C3CCCN3C3(C(=O)Nc4ccc(C)cc43)C23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C32H31N3O4/c1-3-16-39-21-9-6-8-20(18-21)28(36)27-26-12-7-15-35(26)32(23-17-19(2)13-14-25(23)34-30(32)38)31(27)22-10-4-5-11-24(22)33-29(31)37/h4-6,8-11,13-14,17-18,26-27H,3,7,12,15-16H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyAWOZPBVCZRXSKJ-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.80
Rot. Bonds5

About CID 4837543

CID 4837543 (PubChem CID 4837543) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol.

Molecular Properties

Compound NameCID 4837543
PubChem CID4837543
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name—
SMILESCCCOc1cccc(C(=O)C2C3CCCN3C3(C(=O)Nc4ccc(C)cc43)C23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C32H31N3O4/c1-3-16-39-21-9-6-8-20(18-21)28(36)27-26-12-7-15-35(26)32(23-17-19(2)13-14-25(23)34-30(32)38)31(27)22-10-4-5-11-24(22)33-29(31)37/h4-6,8-11,13-14,17-18,26-27H,3,7,12,15-16H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyAWOZPBVCZRXSKJ-UHFFFAOYSA-N
XLogP4.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 4837543?
The IUPAC name of CID 4837543 (CID 4837543) is not available.
What is the SMILES notation for CID 4837543?
The canonical SMILES for CID 4837543 is CCCOc1cccc(C(=O)C2C3CCCN3C3(C(=O)Nc4ccc(C)cc43)C23C(=O)Nc2ccccc23)c1.
What is the InChIKey of CID 4837543?
The InChIKey is AWOZPBVCZRXSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-3-16-39-21-9-6-8-20(18-21)28(36)27-26-12-7-15-35(26)32(23-17-19(2)13-14-25(23)34-30(32)38)31(27)22-10-4-5-11-24(22)33-29(31)37/h4-6,8-11,13-14,17-18,26-27H,3,7,12,15-16H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of CID 4837543?
CID 4837543 has a molecular weight of 521.62 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4837543 is sourced from PubChem (CID 4837543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).