methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C27H32N6O5 — CID 162793604

IUPACmethyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESC/N=C(\N)NC(CC(C)=CCC12OC1(C(=O)OC)C(=O)c1ccccc1C2=O)c1ccnc(NCNC)c1
InChIInChI=1S/C27H32N6O5/c1-16(13-20(33-25(28)30-3)17-10-12-31-21(14-17)32-15-29-2)9-11-26-22(34)18-7-5-6-8-19(18)23(35)27(26,38-26)24(36)37-4/h5-10,12,14,20,29H,11,13,15H2,1-4H3,(H,31,32)(H3,28,30,33)
InChIKeyUZSPNQWCJVDCNX-UHFFFAOYSA-N
MW520.59 g/mol
LogP1.73
Rot. Bonds10

About methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162793604) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Namemethyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162793604
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Namemethyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESC/N=C(\N)NC(CC(C)=CCC12OC1(C(=O)OC)C(=O)c1ccccc1C2=O)c1ccnc(NCNC)c1
InChIInChI=1S/C27H32N6O5/c1-16(13-20(33-25(28)30-3)17-10-12-31-21(14-17)32-15-29-2)9-11-26-22(34)18-7-5-6-8-19(18)23(35)27(26,38-26)24(36)37-4/h5-10,12,14,20,29H,11,13,15H2,1-4H3,(H,31,32)(H3,28,30,33)
InChIKeyUZSPNQWCJVDCNX-UHFFFAOYSA-N
XLogP1.73
TPSA160.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162793604) is methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is C/N=C(\N)NC(CC(C)=CCC12OC1(C(=O)OC)C(=O)c1ccccc1C2=O)c1ccnc(NCNC)c1.
What is the InChIKey of methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is UZSPNQWCJVDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-16(13-20(33-25(28)30-3)17-10-12-31-21(14-17)32-15-29-2)9-11-26-22(34)18-7-5-6-8-19(18)23(35)27(26,38-26)24(36)37-4/h5-10,12,14,20,29H,11,13,15H2,1-4H3,(H,31,32)(H3,28,30,33).
What are the key properties of methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162793604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).