2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid

C32H33N3O4 — CID 72697441

IUPAC2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIInChI=1S/C32H33N3O4/c36-30(29-27-8-3-4-9-28(27)35-16-5-19-39-31(29)35)33-20-22-14-17-34(18-15-22)21-23-10-12-24(13-11-23)25-6-1-2-7-26(25)32(37)38/h1-4,6-13,22H,5,14-21H2,(H,33,36)(H,37,38)
InChIKeySHEXWQSFLBWHAH-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.43
Rot. Bonds7

About 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 72697441) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID72697441
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIInChI=1S/C32H33N3O4/c36-30(29-27-8-3-4-9-28(27)35-16-5-19-39-31(29)35)33-20-22-14-17-34(18-15-22)21-23-10-12-24(13-11-23)25-6-1-2-7-26(25)32(37)38/h1-4,6-13,22H,5,14-21H2,(H,33,36)(H,37,38)
InChIKeySHEXWQSFLBWHAH-UHFFFAOYSA-N
XLogP5.43
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid (CID 72697441) is 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is SHEXWQSFLBWHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c36-30(29-27-8-3-4-9-28(27)35-16-5-19-39-31(29)35)33-20-22-14-17-34(18-15-22)21-23-10-12-24(13-11-23)25-6-1-2-7-26(25)32(37)38/h1-4,6-13,22H,5,14-21H2,(H,33,36)(H,37,38).
What are the key properties of 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 523.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 72697441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).