(1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile

C32H34N6O2S — CID 171575056

IUPAC(1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN[C@@H](CO)C4)C[C@@H]4C[C@H]54)c3s2)c(=O)c1
InChIInChI=1S/C32H34N6O2S/c1-32(2,3)20-9-29(40)38(36-13-20)16-23-11-28-31(41-23)24(4-5-34-28)26-6-18(12-33)7-27-25-8-19(25)15-37(30(26)27)22-10-21(17-39)35-14-22/h4-7,9,11,13,19,21-22,25,35,39H,8,10,14-17H2,1-3H3/t19-,21+,22-,25-/m0/s1
InChIKeyPJAXHPPBCRJDJL-RBODFLQRSA-N
MW566.73 g/mol
LogP4.38
Rot. Bonds5

About (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile

(1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile (PubChem CID 171575056) has the molecular formula C32H34N6O2S and a molecular weight of 566.73 g/mol. Its IUPAC name is (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile.

Molecular Properties

Compound Name(1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile
PubChem CID171575056
Molecular FormulaC32H34N6O2S
Molecular Weight566.73 g/mol
Exact Mass566.25
IUPAC Name(1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN[C@@H](CO)C4)C[C@@H]4C[C@H]54)c3s2)c(=O)c1
InChIInChI=1S/C32H34N6O2S/c1-32(2,3)20-9-29(40)38(36-13-20)16-23-11-28-31(41-23)24(4-5-34-28)26-6-18(12-33)7-27-25-8-19(25)15-37(30(26)27)22-10-21(17-39)35-14-22/h4-7,9,11,13,19,21-22,25,35,39H,8,10,14-17H2,1-3H3/t19-,21+,22-,25-/m0/s1
InChIKeyPJAXHPPBCRJDJL-RBODFLQRSA-N
XLogP4.38
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
The IUPAC name of (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile (CID 171575056) is (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile.
What is the SMILES notation for (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
The canonical SMILES for (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile is CC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN[C@@H](CO)C4)C[C@@H]4C[C@H]54)c3s2)c(=O)c1.
What is the InChIKey of (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
The InChIKey is PJAXHPPBCRJDJL-RBODFLQRSA-N. The full InChI is InChI=1S/C32H34N6O2S/c1-32(2,3)20-9-29(40)38(36-13-20)16-23-11-28-31(41-23)24(4-5-34-28)26-6-18(12-33)7-27-25-8-19(25)15-37(30(26)27)22-10-21(17-39)35-14-22/h4-7,9,11,13,19,21-22,25,35,39H,8,10,14-17H2,1-3H3/t19-,21+,22-,25-/m0/s1.
What are the key properties of (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
(1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile has a molecular weight of 566.73 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile is sourced from PubChem (CID 171575056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).