CID 59558700

C27H29N5O2 — CID 59558700

IUPAC—
SMILESCC(C)Oc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C32CN(C)C2)cn1
InChIInChI=1S/C27H29N5O2/c1-15(2)34-21-7-5-17(12-29-21)20-10-19-16(11-28-20)4-6-18-22-24(30-23(18)19)26(13-32(3)14-26)27(8-9-27)31-25(22)33/h5,7,10-12,15,30H,4,6,8-9,13-14H2,1-3H3,(H,31,33)
InChIKeyRZBDYTVPKJCJDA-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.48
Rot. Bonds3

About CID 59558700

CID 59558700 (PubChem CID 59558700) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol.

Molecular Properties

Compound NameCID 59558700
PubChem CID59558700
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name—
SMILESCC(C)Oc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C32CN(C)C2)cn1
InChIInChI=1S/C27H29N5O2/c1-15(2)34-21-7-5-17(12-29-21)20-10-19-16(11-28-20)4-6-18-22-24(30-23(18)19)26(13-32(3)14-26)27(8-9-27)31-25(22)33/h5,7,10-12,15,30H,4,6,8-9,13-14H2,1-3H3,(H,31,33)
InChIKeyRZBDYTVPKJCJDA-UHFFFAOYSA-N
XLogP3.48
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 59558700?
The IUPAC name of CID 59558700 (CID 59558700) is not available.
What is the SMILES notation for CID 59558700?
The canonical SMILES for CID 59558700 is CC(C)Oc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C32CN(C)C2)cn1.
What is the InChIKey of CID 59558700?
The InChIKey is RZBDYTVPKJCJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-15(2)34-21-7-5-17(12-29-21)20-10-19-16(11-28-20)4-6-18-22-24(30-23(18)19)26(13-32(3)14-26)27(8-9-27)31-25(22)33/h5,7,10-12,15,30H,4,6,8-9,13-14H2,1-3H3,(H,31,33).
What are the key properties of CID 59558700?
CID 59558700 has a molecular weight of 455.56 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59558700 is sourced from PubChem (CID 59558700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).