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[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C27H29N5O5S — CID 118615584

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3C[C@H](O)[C@H](O)CC3(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C27H29N5O5S/c1-27(2)11-20(33)21(34)12-31(27)26(35)24-18-13-37-23-10-22(36-4)16(19-5-7-30(3)28-19)9-17(23)25(18)32(29-24)15-6-8-38-14-15/h5-10,14,20-21,33-34H,11-13H2,1-4H3/t20-,21+/m1/s1
InChIKeyMUARVESWQBOCTN-RTWAWAEBSA-N
MW535.63 g/mol
LogP3.25
Rot. Bonds4

About [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118615584) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID118615584
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3C[C@H](O)[C@H](O)CC3(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C27H29N5O5S/c1-27(2)11-20(33)21(34)12-31(27)26(35)24-18-13-37-23-10-22(36-4)16(19-5-7-30(3)28-19)9-17(23)25(18)32(29-24)15-6-8-38-14-15/h5-10,14,20-21,33-34H,11-13H2,1-4H3/t20-,21+/m1/s1
InChIKeyMUARVESWQBOCTN-RTWAWAEBSA-N
XLogP3.25
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 118615584) is [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3C[C@H](O)[C@H](O)CC3(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is MUARVESWQBOCTN-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-27(2)11-20(33)21(34)12-31(27)26(35)24-18-13-37-23-10-22(36-4)16(19-5-7-30(3)28-19)9-17(23)25(18)32(29-24)15-6-8-38-14-15/h5-10,14,20-21,33-34H,11-13H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 535.63 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118615584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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