(4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C23H24N4OS — CID 97242117

IUPAC(4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(c3nc(-c4cccs4)nc4ccccc34)CC[C@H]2N1C1CC1
InChIInChI=1S/C23H24N4OS/c28-21-10-7-15-14-26(12-11-19(15)27(21)16-8-9-16)23-17-4-1-2-5-18(17)24-22(25-23)20-6-3-13-29-20/h1-6,13,15-16,19H,7-12,14H2/t15-,19-/m1/s1
InChIKeyVKESIANGBSUBAG-DNVCBOLYSA-N
MW404.54 g/mol
LogP4.34
Rot. Bonds3

About (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 97242117) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID97242117
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(c3nc(-c4cccs4)nc4ccccc34)CC[C@H]2N1C1CC1
InChIInChI=1S/C23H24N4OS/c28-21-10-7-15-14-26(12-11-19(15)27(21)16-8-9-16)23-17-4-1-2-5-18(17)24-22(25-23)20-6-3-13-29-20/h1-6,13,15-16,19H,7-12,14H2/t15-,19-/m1/s1
InChIKeyVKESIANGBSUBAG-DNVCBOLYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 97242117) is (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(c3nc(-c4cccs4)nc4ccccc34)CC[C@H]2N1C1CC1.
What is the InChIKey of (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is VKESIANGBSUBAG-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H24N4OS/c28-21-10-7-15-14-26(12-11-19(15)27(21)16-8-9-16)23-17-4-1-2-5-18(17)24-22(25-23)20-6-3-13-29-20/h1-6,13,15-16,19H,7-12,14H2/t15-,19-/m1/s1.
What are the key properties of (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 404.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-cyclopropyl-6-(2-thiophen-2-ylquinazolin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 97242117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).