carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde

C30H24N8O5S2 — CID 123950667

IUPACcarbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde
SMILESCc1cn(-c2nccs2)c2nc(N3C[C@H](C=O)[C@@H](N(C)c4ccc5c(=O)ccn(-c6nccs6)c5n4)C3)ccc2c1=O.O=C=O
InChIInChI=1S/C29H24N8O3S2.CO2/c1-17-13-37(29-31-9-12-42-29)27-20(25(17)40)4-6-24(33-27)35-14-18(16-38)21(15-35)34(2)23-5-3-19-22(39)7-10-36(26(19)32-23)28-30-8-11-41-28;2-1-3/h3-13,16,18,21H,14-15H2,1-2H3;/t18-,21+;/m1./s1
InChIKeyDAXAJTKNOLWPAX-WKOQGQMTSA-N
MW640.71 g/mol
LogP2.86
Rot. Bonds6

About carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde

carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde (PubChem CID 123950667) has the molecular formula C30H24N8O5S2 and a molecular weight of 640.71 g/mol. Its IUPAC name is carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Namecarbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde
PubChem CID123950667
Molecular FormulaC30H24N8O5S2
Molecular Weight640.71 g/mol
Exact Mass640.13
IUPAC Namecarbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde
SMILESCc1cn(-c2nccs2)c2nc(N3C[C@H](C=O)[C@@H](N(C)c4ccc5c(=O)ccn(-c6nccs6)c5n4)C3)ccc2c1=O.O=C=O
InChIInChI=1S/C29H24N8O3S2.CO2/c1-17-13-37(29-31-9-12-42-29)27-20(25(17)40)4-6-24(33-27)35-14-18(16-38)21(15-35)34(2)23-5-3-19-22(39)7-10-36(26(19)32-23)28-30-8-11-41-28;2-1-3/h3-13,16,18,21H,14-15H2,1-2H3;/t18-,21+;/m1./s1
InChIKeyDAXAJTKNOLWPAX-WKOQGQMTSA-N
XLogP2.86
TPSA153.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde?
The IUPAC name of carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde (CID 123950667) is carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde.
What is the SMILES notation for carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde?
The canonical SMILES for carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde is Cc1cn(-c2nccs2)c2nc(N3C[C@H](C=O)[C@@H](N(C)c4ccc5c(=O)ccn(-c6nccs6)c5n4)C3)ccc2c1=O.O=C=O.
What is the InChIKey of carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde?
The InChIKey is DAXAJTKNOLWPAX-WKOQGQMTSA-N. The full InChI is InChI=1S/C29H24N8O3S2.CO2/c1-17-13-37(29-31-9-12-42-29)27-20(25(17)40)4-6-24(33-27)35-14-18(16-38)21(15-35)34(2)23-5-3-19-22(39)7-10-36(26(19)32-23)28-30-8-11-41-28;2-1-3/h3-13,16,18,21H,14-15H2,1-2H3;/t18-,21+;/m1./s1.
What are the key properties of carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde?
carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde has a molecular weight of 640.71 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(3S,4R)-1-[6-methyl-5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]-4-[methyl-[5-oxo-8-(1,3-thiazol-2-yl)-1,8-naphthyridin-2-yl]amino]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 123950667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).