10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

C27H29N3O3 — CID 163809690

IUPAC10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
SMILESCC(=O)c1cn2c(cc1=O)-c1c(cc(-c3cnn(C4CCC4)c3)c3c1CCO3)CC2C(C)C
InChIInChI=1S/C27H29N3O3/c1-15(2)23-10-17-9-21(18-12-28-30(13-18)19-5-4-6-19)27-20(7-8-33-27)26(17)24-11-25(32)22(16(3)31)14-29(23)24/h9,11-15,19,23H,4-8,10H2,1-3H3
InChIKeyOTHZDSHGPZAMIN-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.99
Rot. Bonds4

About 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (PubChem CID 163809690) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.

Molecular Properties

Compound Name10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
PubChem CID163809690
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
SMILESCC(=O)c1cn2c(cc1=O)-c1c(cc(-c3cnn(C4CCC4)c3)c3c1CCO3)CC2C(C)C
InChIInChI=1S/C27H29N3O3/c1-15(2)23-10-17-9-21(18-12-28-30(13-18)19-5-4-6-19)27-20(7-8-33-27)26(17)24-11-25(32)22(16(3)31)14-29(23)24/h9,11-15,19,23H,4-8,10H2,1-3H3
InChIKeyOTHZDSHGPZAMIN-UHFFFAOYSA-N
XLogP4.99
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
The IUPAC name of 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (CID 163809690) is 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.
What is the SMILES notation for 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
The canonical SMILES for 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is CC(=O)c1cn2c(cc1=O)-c1c(cc(-c3cnn(C4CCC4)c3)c3c1CCO3)CC2C(C)C.
What is the InChIKey of 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
The InChIKey is OTHZDSHGPZAMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-15(2)23-10-17-9-21(18-12-28-30(13-18)19-5-4-6-19)27-20(7-8-33-27)26(17)24-11-25(32)22(16(3)31)14-29(23)24/h9,11-15,19,23H,4-8,10H2,1-3H3.
What are the key properties of 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one has a molecular weight of 443.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is sourced from PubChem (CID 163809690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).