(2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

C27H33N5O3 — CID 166585475

IUPAC(2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOc1cc(OC)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cnn(C)c5)c(C)nc4N3)C2)c1
InChIInChI=1S/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/t17-,27+/m1/s1
InChIKeyVPLWSGGNMOIHSS-CRYYWNKWSA-N
MW475.59 g/mol
LogP3.94
Rot. Bonds5

About (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

(2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 166585475) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID166585475
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name(2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOc1cc(OC)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cnn(C)c5)c(C)nc4N3)C2)c1
InChIInChI=1S/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/t17-,27+/m1/s1
InChIKeyVPLWSGGNMOIHSS-CRYYWNKWSA-N
XLogP3.94
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (CID 166585475) is (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is COc1cc(OC)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cnn(C)c5)c(C)nc4N3)C2)c1.
What is the InChIKey of (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is VPLWSGGNMOIHSS-CRYYWNKWSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/t17-,27+/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
(2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 475.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 166585475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).