N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide

C24H23N5O3 — CID 44622838

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3nccc4ccccc34)cc2)no1
InChIInChI=1S/C24H23N5O3/c1-24(2,3)19-14-20(29-32-19)28-23(31)27-17-10-8-16(9-11-17)26-22(30)21-18-7-5-4-6-15(18)12-13-25-21/h4-14H,1-3H3,(H,26,30)(H2,27,28,29,31)
InChIKeyYXVUAHGIBRKAGD-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.42
Rot. Bonds4

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide (PubChem CID 44622838) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide
PubChem CID44622838
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3nccc4ccccc34)cc2)no1
InChIInChI=1S/C24H23N5O3/c1-24(2,3)19-14-20(29-32-19)28-23(31)27-17-10-8-16(9-11-17)26-22(30)21-18-7-5-4-6-15(18)12-13-25-21/h4-14H,1-3H3,(H,26,30)(H2,27,28,29,31)
InChIKeyYXVUAHGIBRKAGD-UHFFFAOYSA-N
XLogP5.42
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide (CID 44622838) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3nccc4ccccc34)cc2)no1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide?
The InChIKey is YXVUAHGIBRKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-24(2,3)19-14-20(29-32-19)28-23(31)27-17-10-8-16(9-11-17)26-22(30)21-18-7-5-4-6-15(18)12-13-25-21/h4-14H,1-3H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 44622838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).