[2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate

C27H39N7O5 — CID 53258197

IUPAC[2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate
SMILESCCCC(=O)OCC(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C27H39N7O5/c1-4-7-24(35)39-16-19(8-6-11-29-27(28)31-34(37)38)30-26(36)18-12-21-20-9-5-10-22-25(20)17(14-32(22)2)13-23(21)33(3)15-18/h5,9-10,14,18-19,21,23H,4,6-8,11-13,15-16H2,1-3H3,(H,30,36)(H3,28,29,31)/t18-,19?,21-,23-/m1/s1
InChIKeyDYFQXPKACYBCCC-BHAPBFLFSA-N
MW541.65 g/mol
LogP1.84
Rot. Bonds11

About [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate

[2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate (PubChem CID 53258197) has the molecular formula C27H39N7O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate.

Molecular Properties

Compound Name[2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate
PubChem CID53258197
Molecular FormulaC27H39N7O5
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Name[2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate
SMILESCCCC(=O)OCC(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C27H39N7O5/c1-4-7-24(35)39-16-19(8-6-11-29-27(28)31-34(37)38)30-26(36)18-12-21-20-9-5-10-22-25(20)17(14-32(22)2)13-23(21)33(3)15-18/h5,9-10,14,18-19,21,23H,4,6-8,11-13,15-16H2,1-3H3,(H,30,36)(H3,28,29,31)/t18-,19?,21-,23-/m1/s1
InChIKeyDYFQXPKACYBCCC-BHAPBFLFSA-N
XLogP1.84
TPSA157.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate?
The IUPAC name of [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate (CID 53258197) is [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate.
What is the SMILES notation for [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate?
The canonical SMILES for [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate is CCCC(=O)OCC(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.
What is the InChIKey of [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate?
The InChIKey is DYFQXPKACYBCCC-BHAPBFLFSA-N. The full InChI is InChI=1S/C27H39N7O5/c1-4-7-24(35)39-16-19(8-6-11-29-27(28)31-34(37)38)30-26(36)18-12-21-20-9-5-10-22-25(20)17(14-32(22)2)13-23(21)33(3)15-18/h5,9-10,14,18-19,21,23H,4,6-8,11-13,15-16H2,1-3H3,(H,30,36)(H3,28,29,31)/t18-,19?,21-,23-/m1/s1.
What are the key properties of [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate?
[2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate has a molecular weight of 541.65 g/mol, XLogP of 1.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate is sourced from PubChem (CID 53258197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).