1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

About 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (PubChem CID 177023162) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
PubChem CID	177023162
Molecular Formula	C28H28N4O3
Molecular Weight	468.56 g/mol
Exact Mass	468.22
IUPAC Name	1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1C2COC[C@@H]1CC(c1[nH]c3nnc(-c4ccccc4O)cc3c1C1=CC=CCC1)C2
InChI	InChI=1S/C28H28N4O3/c1-2-25(34)32-19-12-18(13-20(32)16-35-15-19)27-26(17-8-4-3-5-9-17)22-14-23(30-31-28(22)29-27)21-10-6-7-11-24(21)33/h2-4,6-8,10-11,14,18-20,33H,1,5,9,12-13,15-16H2,(H,29,31)/t18?,19-,20?/m0/s1
InChIKey	KETDBBRSSKBEHK-GPJFCIFZSA-N
XLogP	4.72
TPSA	91.34 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The IUPAC name of 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (CID 177023162) is 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is C=CC(=O)N1C2COC[C@@H]1CC(c1[nH]c3nnc(-c4ccccc4O)cc3c1C1=CC=CCC1)C2.

What is the InChIKey of 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The InChIKey is KETDBBRSSKBEHK-GPJFCIFZSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-2-25(34)32-19-12-18(13-20(32)16-35-15-19)27-26(17-8-4-3-5-9-17)22-14-23(30-31-28(22)29-27)21-10-6-7-11-24(21)33/h2-4,6-8,10-11,14,18-20,33H,1,5,9,12-13,15-16H2,(H,29,31)/t18?,19-,20?/m0/s1.

What are the key properties of 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one has a molecular weight of 468.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-7-[5-cyclohexa-1,3-dien-1-yl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is sourced from PubChem (CID 177023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).