[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone

C26H24N4O3 — CID 40904619

IUPAC[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
SMILESCN(C)c1ccc([C@@H]2[C@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N4O3/c1-28(2)20-14-12-17(13-15-20)22-24(30(32)33)23-21-11-7-6-10-19(21)16-27-29(23)25(22)26(31)18-8-4-3-5-9-18/h3-16,22-25H,1-2H3/t22-,23+,24+,25+/m1/s1
InChIKeyPRAVMSFPXRPZKR-ROHNOIKCSA-N
MW440.50 g/mol
LogP4.14
Rot. Bonds5

About [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone

[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone (PubChem CID 40904619) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
PubChem CID40904619
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
SMILESCN(C)c1ccc([C@@H]2[C@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N4O3/c1-28(2)20-14-12-17(13-15-20)22-24(30(32)33)23-21-11-7-6-10-19(21)16-27-29(23)25(22)26(31)18-8-4-3-5-9-18/h3-16,22-25H,1-2H3/t22-,23+,24+,25+/m1/s1
InChIKeyPRAVMSFPXRPZKR-ROHNOIKCSA-N
XLogP4.14
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
CID 124779055
[(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
CID 7005666
[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
CID 3469240
(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831273
14-ethyl-11-(4-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 90486682
(1R,11S,12R,16R)-11-benzoyl-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 93140193
11-benzoyl-14-(2-methyl-4-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3395023
(1S,11S,12R,16R)-14-ethyl-11-(3-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98129704
(1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831231
11-benzoyl-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3846876
(1R,11R,12R,16S)-11-(4-chlorobenzoyl)-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831879
[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 100862051

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The IUPAC name of [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone (CID 40904619) is [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone is CN(C)c1ccc([C@@H]2[C@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The InChIKey is PRAVMSFPXRPZKR-ROHNOIKCSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-28(2)20-14-12-17(13-15-20)22-24(30(32)33)23-21-11-7-6-10-19(21)16-27-29(23)25(22)26(31)18-8-4-3-5-9-18/h3-16,22-25H,1-2H3/t22-,23+,24+,25+/m1/s1.
What are the key properties of [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone has a molecular weight of 440.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone is sourced from PubChem (CID 40904619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).