4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride

C29H34ClN5O4 — CID 162644799

IUPAC4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(C(=O)O)cc4)nc(N(C)C)c3)CC1)C2.Cl
InChIInChI=1S/C29H33N5O4.ClH/c1-18(2)34-26-22(17-30-34)15-29(16-24(26)35)9-11-33(12-10-29)27(36)21-13-23(31-25(14-21)32(3)4)19-5-7-20(8-6-19)28(37)38;/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,37,38);1H
InChIKeyNGJKUJWGZBPROU-UHFFFAOYSA-N
MW552.08 g/mol
LogP4.76
Rot. Bonds5

About 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride

4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride (PubChem CID 162644799) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride
PubChem CID162644799
Molecular FormulaC29H34ClN5O4
Molecular Weight552.08 g/mol
Exact Mass551.23
IUPAC Name4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(C(=O)O)cc4)nc(N(C)C)c3)CC1)C2.Cl
InChIInChI=1S/C29H33N5O4.ClH/c1-18(2)34-26-22(17-30-34)15-29(16-24(26)35)9-11-33(12-10-29)27(36)21-13-23(31-25(14-21)32(3)4)19-5-7-20(8-6-19)28(37)38;/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,37,38);1H
InChIKeyNGJKUJWGZBPROU-UHFFFAOYSA-N
XLogP4.76
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride (CID 162644799) is 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride is CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(C(=O)O)cc4)nc(N(C)C)c3)CC1)C2.Cl.
What is the InChIKey of 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride?
The InChIKey is NGJKUJWGZBPROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.ClH/c1-18(2)34-26-22(17-30-34)15-29(16-24(26)35)9-11-33(12-10-29)27(36)21-13-23(31-25(14-21)32(3)4)19-5-7-20(8-6-19)28(37)38;/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,37,38);1H.
What are the key properties of 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride?
4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride has a molecular weight of 552.08 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride is sourced from PubChem (CID 162644799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).