6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H27N7O5 — CID 170961292

IUPAC6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc([N+](=O)[O-])cc6ccn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21
InChIInChI=1S/C27H27N7O5/c1-27(2)21-22(27)26(36)32(25(21)35)11-15-7-20-23(29-14-30-33(20)12-15)19-9-17(34(37)38)8-16-3-5-31(24(16)19)13-18-10-28-4-6-39-18/h3,5,7-9,12,14,18,21-22,28H,4,6,10-11,13H2,1-2H3/t18-,21?,22?/m0/s1
InChIKeyKMLQMVVRQVWAOO-XTWGIRIWSA-N
MW529.56 g/mol
LogP2.39
Rot. Bonds6

About 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961292) has the molecular formula C27H27N7O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170961292
Molecular FormulaC27H27N7O5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Name6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc([N+](=O)[O-])cc6ccn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21
InChIInChI=1S/C27H27N7O5/c1-27(2)21-22(27)26(36)32(25(21)35)11-15-7-20-23(29-14-30-33(20)12-15)19-9-17(34(37)38)8-16-3-5-31(24(16)19)13-18-10-28-4-6-39-18/h3,5,7-9,12,14,18,21-22,28H,4,6,10-11,13H2,1-2H3/t18-,21?,22?/m0/s1
InChIKeyKMLQMVVRQVWAOO-XTWGIRIWSA-N
XLogP2.39
TPSA136.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961292) is 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4c(-c5cc([N+](=O)[O-])cc6ccn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21.
What is the InChIKey of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KMLQMVVRQVWAOO-XTWGIRIWSA-N. The full InChI is InChI=1S/C27H27N7O5/c1-27(2)21-22(27)26(36)32(25(21)35)11-15-7-20-23(29-14-30-33(20)12-15)19-9-17(34(37)38)8-16-3-5-31(24(16)19)13-18-10-28-4-6-39-18/h3,5,7-9,12,14,18,21-22,28H,4,6,10-11,13H2,1-2H3/t18-,21?,22?/m0/s1.
What are the key properties of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 529.56 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).