N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide

About N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide

N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide (PubChem CID 177024183) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name	N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide
PubChem CID	177024183
Molecular Formula	C30H37N5O3
Molecular Weight	515.66 g/mol
Exact Mass	515.29
IUPAC Name	N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide
SMILES	C=CC(=O)N[C@@H]1COCC[C@@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H](C)CN2CC3(CCC3)C2)C1
InChI	InChI=1S/C30H37N5O3/c1-3-26(37)31-21-13-20(9-12-38-16-21)28-27(19(2)15-35-17-30(18-35)10-6-11-30)23-14-24(33-34-29(23)32-28)22-7-4-5-8-25(22)36/h3-5,7-8,14,19-21,36H,1,6,9-13,15-18H2,2H3,(H,31,37)(H,32,34)/t19-,20+,21-/m0/s1
InChIKey	LPSSVRAWOGHQEJ-HBMCJLEFSA-N
XLogP	4.48
TPSA	103.37 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide (CID 177024183) is N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1COCC[C@@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H](C)CN2CC3(CCC3)C2)C1.

What is the InChIKey of N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide?

The InChIKey is LPSSVRAWOGHQEJ-HBMCJLEFSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-3-26(37)31-21-13-20(9-12-38-16-21)28-27(19(2)15-35-17-30(18-35)10-6-11-30)23-14-24(33-34-29(23)32-28)22-7-4-5-8-25(22)36/h3-5,7-8,14,19-21,36H,1,6,9-13,15-18H2,2H3,(H,31,37)(H,32,34)/t19-,20+,21-/m0/s1.

What are the key properties of N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide?

N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide has a molecular weight of 515.66 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-5-[5-[(2R)-1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]oxepan-3-yl]prop-2-enamide is sourced from PubChem (CID 177024183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).