CID 100848677

C31H29N3O3 — CID 100848677

IUPAC—
SMILESCc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C31H29N3O3/c1-17-10-12-20(13-11-17)27(35)25-24-9-6-14-34(24)31(22-16-18(2)15-19(3)26(22)33-29(31)37)30(25)21-7-4-5-8-23(21)32-28(30)36/h4-5,7-8,10-13,15-16,24-25H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)/t24-,25+,30-,31+/m0/s1
InChIKeyNWZOJQQDEHLRJJ-BYPJOIAZSA-N
MW491.59 g/mol
LogP4.63
Rot. Bonds2

About CID 100848677

CID 100848677 (PubChem CID 100848677) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol.

Molecular Properties

Compound NameCID 100848677
PubChem CID100848677
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name—
SMILESCc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C31H29N3O3/c1-17-10-12-20(13-11-17)27(35)25-24-9-6-14-34(24)31(22-16-18(2)15-19(3)26(22)33-29(31)37)30(25)21-7-4-5-8-23(21)32-28(30)36/h4-5,7-8,10-13,15-16,24-25H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)/t24-,25+,30-,31+/m0/s1
InChIKeyNWZOJQQDEHLRJJ-BYPJOIAZSA-N
XLogP4.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 100848677?
The IUPAC name of CID 100848677 (CID 100848677) is not available.
What is the SMILES notation for CID 100848677?
The canonical SMILES for CID 100848677 is Cc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of CID 100848677?
The InChIKey is NWZOJQQDEHLRJJ-BYPJOIAZSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-17-10-12-20(13-11-17)27(35)25-24-9-6-14-34(24)31(22-16-18(2)15-19(3)26(22)33-29(31)37)30(25)21-7-4-5-8-23(21)32-28(30)36/h4-5,7-8,10-13,15-16,24-25H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)/t24-,25+,30-,31+/m0/s1.
What are the key properties of CID 100848677?
CID 100848677 has a molecular weight of 491.59 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100848677 is sourced from PubChem (CID 100848677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).