CID 124828007

C34H29N3O3 — CID 124828007

IUPAC—
SMILESCc1ccc2c(c1C)NC(=O)[C@@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C34H29N3O3/c1-19-13-16-25-29(20(19)2)36-32(40)34(25)33(24-10-5-6-11-26(24)35-31(33)39)28(27-12-7-17-37(27)34)30(38)23-15-14-21-8-3-4-9-22(21)18-23/h3-6,8-11,13-16,18,27-28H,7,12,17H2,1-2H3,(H,35,39)(H,36,40)/t27-,28-,33-,34+/m1/s1
InChIKeyYOTKJXYNGWBHAW-FSUFCWANSA-N
MW527.62 g/mol
LogP5.47
Rot. Bonds2

About CID 124828007

CID 124828007 (PubChem CID 124828007) has the molecular formula C34H29N3O3 and a molecular weight of 527.62 g/mol.

Molecular Properties

Compound NameCID 124828007
PubChem CID124828007
Molecular FormulaC34H29N3O3
Molecular Weight527.62 g/mol
Exact Mass527.22
IUPAC Name—
SMILESCc1ccc2c(c1C)NC(=O)[C@@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C34H29N3O3/c1-19-13-16-25-29(20(19)2)36-32(40)34(25)33(24-10-5-6-11-26(24)35-31(33)39)28(27-12-7-17-37(27)34)30(38)23-15-14-21-8-3-4-9-22(21)18-23/h3-6,8-11,13-16,18,27-28H,7,12,17H2,1-2H3,(H,35,39)(H,36,40)/t27-,28-,33-,34+/m1/s1
InChIKeyYOTKJXYNGWBHAW-FSUFCWANSA-N
XLogP5.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 124828007?
The IUPAC name of CID 124828007 (CID 124828007) is not available.
What is the SMILES notation for CID 124828007?
The canonical SMILES for CID 124828007 is Cc1ccc2c(c1C)NC(=O)[C@@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 124828007?
The InChIKey is YOTKJXYNGWBHAW-FSUFCWANSA-N. The full InChI is InChI=1S/C34H29N3O3/c1-19-13-16-25-29(20(19)2)36-32(40)34(25)33(24-10-5-6-11-26(24)35-31(33)39)28(27-12-7-17-37(27)34)30(38)23-15-14-21-8-3-4-9-22(21)18-23/h3-6,8-11,13-16,18,27-28H,7,12,17H2,1-2H3,(H,35,39)(H,36,40)/t27-,28-,33-,34+/m1/s1.
What are the key properties of CID 124828007?
CID 124828007 has a molecular weight of 527.62 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124828007 is sourced from PubChem (CID 124828007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).