6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one

C29H34ClN5O4 — CID 71251619

IUPAC6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1ccccc1C1(O)[C@H](C)CN(C(=O)[C@@H]2CN(c3ccc(=O)n(C)n3)C[C@H]2c2ccc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C29H34ClN5O4/c1-18-14-35(15-19(2)29(18,38)23-7-5-6-8-25(23)39-4)28(37)22-17-34(26-11-12-27(36)33(3)32-26)16-21(22)24-10-9-20(30)13-31-24/h5-13,18-19,21-22,38H,14-17H2,1-4H3/t18-,19+,21-,22-,29?/m1/s1
InChIKeyDISHAXJDIIHKGU-TVBZLQBGSA-N
MW552.08 g/mol
LogP3.06
Rot. Bonds5

About 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one

6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 71251619) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID71251619
Molecular FormulaC29H34ClN5O4
Molecular Weight552.08 g/mol
Exact Mass551.23
IUPAC Name6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1ccccc1C1(O)[C@H](C)CN(C(=O)[C@@H]2CN(c3ccc(=O)n(C)n3)C[C@H]2c2ccc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C29H34ClN5O4/c1-18-14-35(15-19(2)29(18,38)23-7-5-6-8-25(23)39-4)28(37)22-17-34(26-11-12-27(36)33(3)32-26)16-21(22)24-10-9-20(30)13-31-24/h5-13,18-19,21-22,38H,14-17H2,1-4H3/t18-,19+,21-,22-,29?/m1/s1
InChIKeyDISHAXJDIIHKGU-TVBZLQBGSA-N
XLogP3.06
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 71251619) is 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is COc1ccccc1C1(O)[C@H](C)CN(C(=O)[C@@H]2CN(c3ccc(=O)n(C)n3)C[C@H]2c2ccc(Cl)cn2)C[C@@H]1C.
What is the InChIKey of 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is DISHAXJDIIHKGU-TVBZLQBGSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-18-14-35(15-19(2)29(18,38)23-7-5-6-8-25(23)39-4)28(37)22-17-34(26-11-12-27(36)33(3)32-26)16-21(22)24-10-9-20(30)13-31-24/h5-13,18-19,21-22,38H,14-17H2,1-4H3/t18-,19+,21-,22-,29?/m1/s1.
What are the key properties of 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 552.08 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 71251619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).