2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid

C27H33ClN4O8S — CID 90654758

IUPAC2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
SMILESCOCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H27ClN4O2S.C4H6O6/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21;5-1(3(7)8)2(6)4(9)10/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyHNOULVHXIBICDV-UHFFFAOYSA-N
MW609.10 g/mol
LogP2.38
Rot. Bonds8

About 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid

2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid (PubChem CID 90654758) has the molecular formula C27H33ClN4O8S and a molecular weight of 609.10 g/mol. Its IUPAC name is 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
PubChem CID90654758
Molecular FormulaC27H33ClN4O8S
Molecular Weight609.10 g/mol
Exact Mass608.17
IUPAC Name2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
SMILESCOCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H27ClN4O2S.C4H6O6/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21;5-1(3(7)8)2(6)4(9)10/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyHNOULVHXIBICDV-UHFFFAOYSA-N
XLogP2.38
TPSA167.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid (CID 90654758) is 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid is COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
The InChIKey is HNOULVHXIBICDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S.C4H6O6/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21;5-1(3(7)8)2(6)4(9)10/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid has a molecular weight of 609.10 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 90654758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).