2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid

C32H41N5O8 — CID 146422969

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1.NC(CO)(CO)CO
InChIInChI=1S/C28H30N4O5.C4H11NO3/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36;5-4(1-6,2-7)3-8/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36);6-8H,1-3,5H2
InChIKeyXFSXWQKSSSEPDH-UHFFFAOYSA-N
MW623.71 g/mol
LogP1.95
Rot. Bonds8

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid (PubChem CID 146422969) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
PubChem CID146422969
Molecular FormulaC32H41N5O8
Molecular Weight623.71 g/mol
Exact Mass623.30
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1.NC(CO)(CO)CO
InChIInChI=1S/C28H30N4O5.C4H11NO3/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36;5-4(1-6,2-7)3-8/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36);6-8H,1-3,5H2
InChIKeyXFSXWQKSSSEPDH-UHFFFAOYSA-N
XLogP1.95
TPSA201.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid (CID 146422969) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The InChIKey is XFSXWQKSSSEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5.C4H11NO3/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36;5-4(1-6,2-7)3-8/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid has a molecular weight of 623.71 g/mol, XLogP of 1.95, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 146422969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).