carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine

C31H28N4O5 — CID 122636293

IUPACcarbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine
SMILESCOc1ncccc1-c1cccc(Nc2c(C)noc2-c2ccc(-c3ccc(C4CC4)cc3)cc2)n1.O=C(O)O
InChIInChI=1S/C30H26N4O2.CH2O3/c1-19-28(33-27-7-3-6-26(32-27)25-5-4-18-31-30(25)35-2)29(36-34-19)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-8-9-20;2-1(3)4/h3-7,10-18,20H,8-9H2,1-2H3,(H,32,33);(H2,2,3,4)
InChIKeyQANYJGWKROATLU-UHFFFAOYSA-N
MW536.59 g/mol
LogP7.63
Rot. Bonds7

About carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine

carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine (PubChem CID 122636293) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine.

Molecular Properties

Compound Namecarbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine
PubChem CID122636293
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Namecarbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine
SMILESCOc1ncccc1-c1cccc(Nc2c(C)noc2-c2ccc(-c3ccc(C4CC4)cc3)cc2)n1.O=C(O)O
InChIInChI=1S/C30H26N4O2.CH2O3/c1-19-28(33-27-7-3-6-26(32-27)25-5-4-18-31-30(25)35-2)29(36-34-19)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-8-9-20;2-1(3)4/h3-7,10-18,20H,8-9H2,1-2H3,(H,32,33);(H2,2,3,4)
InChIKeyQANYJGWKROATLU-UHFFFAOYSA-N
XLogP7.63
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine?
The IUPAC name of carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine (CID 122636293) is carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine.
What is the SMILES notation for carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine?
The canonical SMILES for carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine is COc1ncccc1-c1cccc(Nc2c(C)noc2-c2ccc(-c3ccc(C4CC4)cc3)cc2)n1.O=C(O)O.
What is the InChIKey of carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine?
The InChIKey is QANYJGWKROATLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2.CH2O3/c1-19-28(33-27-7-3-6-26(32-27)25-5-4-18-31-30(25)35-2)29(36-34-19)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-8-9-20;2-1(3)4/h3-7,10-18,20H,8-9H2,1-2H3,(H,32,33);(H2,2,3,4).
What are the key properties of carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine?
carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine has a molecular weight of 536.59 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-[4-(4-cyclopropylphenyl)phenyl]-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]-3-methyl-1,2-oxazol-4-amine is sourced from PubChem (CID 122636293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).