CID 100849057

C30H27N3O4 — CID 100849057

IUPAC—
SMILESCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C30H27N3O4/c1-17-8-5-12-21-25(17)32-28(36)30(21)29(20-11-3-4-13-22(20)31-27(29)35)24(23-14-7-15-33(23)30)26(34)18-9-6-10-19(16-18)37-2/h3-6,8-13,16,23-24H,7,14-15H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-,29-,30+/m0/s1
InChIKeyGFPWAQIHWBGSEM-PPSLNNBKSA-N
MW493.56 g/mol
LogP4.02
Rot. Bonds3

About CID 100849057

CID 100849057 (PubChem CID 100849057) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol.

Molecular Properties

Compound NameCID 100849057
PubChem CID100849057
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name—
SMILESCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C30H27N3O4/c1-17-8-5-12-21-25(17)32-28(36)30(21)29(20-11-3-4-13-22(20)31-27(29)35)24(23-14-7-15-33(23)30)26(34)18-9-6-10-19(16-18)37-2/h3-6,8-13,16,23-24H,7,14-15H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-,29-,30+/m0/s1
InChIKeyGFPWAQIHWBGSEM-PPSLNNBKSA-N
XLogP4.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 100849057?
The IUPAC name of CID 100849057 (CID 100849057) is not available.
What is the SMILES notation for CID 100849057?
The canonical SMILES for CID 100849057 is COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)c1.
What is the InChIKey of CID 100849057?
The InChIKey is GFPWAQIHWBGSEM-PPSLNNBKSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-17-8-5-12-21-25(17)32-28(36)30(21)29(20-11-3-4-13-22(20)31-27(29)35)24(23-14-7-15-33(23)30)26(34)18-9-6-10-19(16-18)37-2/h3-6,8-13,16,23-24H,7,14-15H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-,29-,30+/m0/s1.
What are the key properties of CID 100849057?
CID 100849057 has a molecular weight of 493.56 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100849057 is sourced from PubChem (CID 100849057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).