CID 59558621

C28H31N5O2 — CID 59558621

IUPAC—
SMILESCCN1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(-c2ccc(OC(C)C)nc2)cc1-3
InChIInChI=1S/C28H31N5O2/c1-4-33-14-27(15-33)25-23(26(34)32-28(27)9-10-28)19-7-5-17-12-29-21(11-20(17)24(19)31-25)18-6-8-22(30-13-18)35-16(2)3/h6,8,11-13,16,31H,4-5,7,9-10,14-15H2,1-3H3,(H,32,34)
InChIKeyIKPLZJAWMCKPKQ-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.87
Rot. Bonds4

About CID 59558621

CID 59558621 (PubChem CID 59558621) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol.

Molecular Properties

Compound NameCID 59558621
PubChem CID59558621
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name—
SMILESCCN1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(-c2ccc(OC(C)C)nc2)cc1-3
InChIInChI=1S/C28H31N5O2/c1-4-33-14-27(15-33)25-23(26(34)32-28(27)9-10-28)19-7-5-17-12-29-21(11-20(17)24(19)31-25)18-6-8-22(30-13-18)35-16(2)3/h6,8,11-13,16,31H,4-5,7,9-10,14-15H2,1-3H3,(H,32,34)
InChIKeyIKPLZJAWMCKPKQ-UHFFFAOYSA-N
XLogP3.87
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 59558621?
The IUPAC name of CID 59558621 (CID 59558621) is not available.
What is the SMILES notation for CID 59558621?
The canonical SMILES for CID 59558621 is CCN1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(-c2ccc(OC(C)C)nc2)cc1-3.
What is the InChIKey of CID 59558621?
The InChIKey is IKPLZJAWMCKPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-4-33-14-27(15-33)25-23(26(34)32-28(27)9-10-28)19-7-5-17-12-29-21(11-20(17)24(19)31-25)18-6-8-22(30-13-18)35-16(2)3/h6,8,11-13,16,31H,4-5,7,9-10,14-15H2,1-3H3,(H,32,34).
What are the key properties of CID 59558621?
CID 59558621 has a molecular weight of 469.59 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59558621 is sourced from PubChem (CID 59558621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).